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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-no-2nd-try2-e94de56d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-no-2nd-try2-e94de56d/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -304.764543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.764543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -426.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.715274 (E_RNA) where: Base-Base interactions energy: -191.637 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.103 local terms energy: -234.975225 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 0.950000 Total energy: -392.611310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611310 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -131.416 Base-Backbone interact. energy: -1.592 local terms energy: -220.483814 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.000000 Total energy: -386.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397641 (E_RNA) where: Base-Base interactions energy: -192.186 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.384 local terms energy: -193.828024 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.050000 Total energy: -339.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.201081 (E_RNA) where: Base-Base interactions energy: -146.514 where: short stacking energy: -110.003 Base-Backbone interact. energy: 0.003 local terms energy: -192.689457 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -312.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.057848 (E_RNA) where: Base-Base interactions energy: -116.545 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.131 local terms energy: -195.381383 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.150000 Total energy: -319.079325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.079325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.079325 (E_RNA) where: Base-Base interactions energy: -134.119 where: short stacking energy: -96.050 Base-Backbone interact. energy: -1.065 local terms energy: -183.894883 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -306.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781616 (E_RNA) where: Base-Base interactions energy: -8.314 where: short stacking energy: -8.314 Base-Backbone interact. energy: -0.000 local terms energy: -298.467725 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -306.000551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.000551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.000551 (E_RNA) where: Base-Base interactions energy: -4.082 where: short stacking energy: -4.082 Base-Backbone interact. energy: -0.000 local terms energy: -301.918345 where: bonds (distance) C4'-P energy: -75.374 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -65.255 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -307.668523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.668523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.668523 (E_RNA) where: Base-Base interactions energy: -9.776 where: short stacking energy: -9.776 Base-Backbone interact. energy: -0.000 local terms energy: -297.892235 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -308.512685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512685 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.000 local terms energy: -264.546131 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -466.117979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117979 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -176.586 Base-Backbone interact. energy: -1.564 local terms energy: -223.013352 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.950000 Total energy: -459.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992245 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -165.204 Base-Backbone interact. energy: 0.760 local terms energy: -206.492619 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.000000 Total energy: -415.321715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.321715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321715 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.175 local terms energy: -196.295952 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -363.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.855442 (E_RNA) where: Base-Base interactions energy: -173.577 where: short stacking energy: -123.823 Base-Backbone interact. energy: 1.492 local terms energy: -191.770688 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -341.091538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091538 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.689 local terms energy: -186.186188 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -347.014057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.014057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.014057 (E_RNA) where: Base-Base interactions energy: -179.985 where: short stacking energy: -86.307 Base-Backbone interact. energy: -1.107 local terms energy: -165.922264 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -355.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.495811 (E_RNA) where: Base-Base interactions energy: -186.659 where: short stacking energy: -91.957 Base-Backbone interact. energy: 0.666 local terms energy: -169.501989 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -252.438211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.438211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438211 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -62.413 Base-Backbone interact. energy: 3.635 local terms energy: -149.251946 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.300000 Total energy: -261.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.209637 (E_RNA) where: Base-Base interactions energy: -109.739 where: short stacking energy: -70.390 Base-Backbone interact. energy: -1.172 local terms energy: -150.298391 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -226.830424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.830424 (E_RNA) where: Base-Base interactions energy: -90.265 where: short stacking energy: -67.017 Base-Backbone interact. energy: 3.575 local terms energy: -140.140284 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -586.342178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342178 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -172.325 Base-Backbone interact. energy: 1.184 local terms energy: -244.301638 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 0.950000 Total energy: -534.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392639 (E_RNA) where: Base-Base interactions energy: -322.755 where: short stacking energy: -140.132 Base-Backbone interact. energy: -1.772 local terms energy: -209.866451 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -458.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818511 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.257 local terms energy: -219.921597 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.050000 Total energy: -429.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.674520 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.993 local terms energy: -205.272708 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -394.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.586858 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -101.329 Base-Backbone interact. energy: 3.312 local terms energy: -175.708216 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -325.697619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697619 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -110.950 Base-Backbone interact. energy: -1.175 local terms energy: -174.003759 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.200000 Total energy: -363.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.700099 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -94.287 Base-Backbone interact. energy: -1.449 local terms energy: -176.407535 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -290.684194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.684194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.684194 (E_RNA) where: Base-Base interactions energy: -137.279 where: short stacking energy: -108.406 Base-Backbone interact. energy: 2.733 local terms energy: -156.137955 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -284.247255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.247255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.247255 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.898 local terms energy: -140.400675 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -206.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584460 (E_RNA) where: Base-Base interactions energy: -72.327 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.627 local terms energy: -133.630402 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: 9.678 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -643.869627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.869627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.869627 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.637 local terms energy: -244.013553 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -597.396433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396433 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -167.570 Base-Backbone interact. energy: -1.061 local terms energy: -228.287732 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -45.888 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -484.467623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.467623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467623 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -168.759 Base-Backbone interact. energy: 1.729 local terms energy: -218.924967 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -37.685 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -473.370853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370853 (E_RNA) where: Base-Base interactions energy: -277.572 where: short stacking energy: -133.485 Base-Backbone interact. energy: -1.376 local terms energy: -194.422867 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -462.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.067957 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -122.911 Base-Backbone interact. energy: 0.333 local terms energy: -192.138188 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.150000 Total energy: -351.271032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.271032 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -99.034 Base-Backbone interact. energy: 1.041 local terms energy: -203.270918 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -280.692300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692300 (E_RNA) where: Base-Base interactions energy: -117.442 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.887 local terms energy: -162.363599 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -14.029 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -332.309386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309386 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -103.055 Base-Backbone interact. energy: 1.245 local terms energy: -165.281095 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -229.944542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.944542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944542 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.078 local terms energy: -146.463144 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -207.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.613366 (E_RNA) where: Base-Base interactions energy: -63.534 where: short stacking energy: -62.049 Base-Backbone interact. energy: 1.575 local terms energy: -145.653958 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 5.933 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -642.178771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178771 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -195.607 Base-Backbone interact. energy: 4.068 local terms energy: -238.163793 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 0.950000 Total energy: -642.605520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.605520 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -188.512 Base-Backbone interact. energy: -2.748 local terms energy: -221.758642 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.000000 Total energy: -476.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487114 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.013 local terms energy: -206.453652 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.050000 Total energy: -461.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358155 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -143.480 Base-Backbone interact. energy: 0.158 local terms energy: -203.430785 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.100000 Total energy: -535.061233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.061233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061233 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -138.399 Base-Backbone interact. energy: 0.302 local terms energy: -197.614158 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -348.884556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.884556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884556 (E_RNA) where: Base-Base interactions energy: -181.627 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.248 local terms energy: -167.008995 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -361.526022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.526022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.526022 (E_RNA) where: Base-Base interactions energy: -196.244 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.714 local terms energy: -164.568418 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.250000 Total energy: -265.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.160971 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.828 local terms energy: -161.450436 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.300000 Total energy: -228.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637744 (E_RNA) where: Base-Base interactions energy: -71.498 where: short stacking energy: -64.386 Base-Backbone interact. energy: 0.933 local terms energy: -158.072194 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -228.535553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535553 (E_RNA) where: Base-Base interactions energy: -84.890 where: short stacking energy: -55.067 Base-Backbone interact. energy: -1.684 local terms energy: -141.961600 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -647.093865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093865 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -195.359 Base-Backbone interact. energy: 0.481 local terms energy: -243.571200 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 0.950000 Total energy: -634.639184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.639184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.639184 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -187.504 Base-Backbone interact. energy: -1.495 local terms energy: -234.996996 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.000000 Total energy: -504.321272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321272 (E_RNA) where: Base-Base interactions energy: -294.002 where: short stacking energy: -144.936 Base-Backbone interact. energy: -1.726 local terms energy: -208.592779 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.050000 Total energy: -638.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.199249 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -189.902 Base-Backbone interact. energy: -1.103 local terms energy: -229.126846 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.100000 Total energy: -433.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.176110 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -131.749 Base-Backbone interact. energy: -1.188 local terms energy: -202.647360 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -420.166364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.166364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.166364 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.822 local terms energy: -183.920956 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.200000 Total energy: -327.102904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.102904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.102904 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -107.527 Base-Backbone interact. energy: 0.526 local terms energy: -182.128649 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -256.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.219613 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -83.054 Base-Backbone interact. energy: -1.641 local terms energy: -132.529471 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.300000 Total energy: -235.296323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.296323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.296323 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -62.222 Base-Backbone interact. energy: 2.137 local terms energy: -146.550085 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: 8.882 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -209.500949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.500949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.500949 (E_RNA) where: Base-Base interactions energy: -74.255 where: short stacking energy: -62.285 Base-Backbone interact. energy: 1.973 local terms energy: -137.219700 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: 10.701 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -662.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.155163 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.299 local terms energy: -243.774997 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 0.950000 Total energy: -629.675115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.675115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.675115 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.512 local terms energy: -248.812842 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -627.520820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.520820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.520820 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -189.990 Base-Backbone interact. energy: -3.854 local terms energy: -225.762246 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -463.800354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.800354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.800354 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.740 local terms energy: -185.732162 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -485.449301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.449301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449301 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -154.735 Base-Backbone interact. energy: -2.048 local terms energy: -194.168557 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -404.339758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.339758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.339758 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -112.040 Base-Backbone interact. energy: -1.070 local terms energy: -186.758652 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.200000 Total energy: -353.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104180 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -89.880 Base-Backbone interact. energy: -0.420 local terms energy: -157.615628 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -8.014 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -235.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.588896 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -67.305 Base-Backbone interact. energy: -1.324 local terms energy: -146.939792 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.300000 Total energy: -254.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.531030 (E_RNA) where: Base-Base interactions energy: -92.000 where: short stacking energy: -80.718 Base-Backbone interact. energy: -0.525 local terms energy: -162.006003 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -208.716305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.716305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.716305 (E_RNA) where: Base-Base interactions energy: -84.451 where: short stacking energy: -53.866 Base-Backbone interact. energy: 2.714 local terms energy: -126.979128 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: 8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -661.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.535221 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.594 local terms energy: -219.155884 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 0.950000 Total energy: -673.543718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.543718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.543718 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -194.030 Base-Backbone interact. energy: -1.323 local terms energy: -243.862783 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -637.460424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.460424 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -198.788 Base-Backbone interact. energy: 0.552 local terms energy: -220.888252 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -604.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316089 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -188.378 Base-Backbone interact. energy: -0.762 local terms energy: -230.613150 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -409.984021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.984021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.984021 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -109.488 Base-Backbone interact. energy: -1.320 local terms energy: -199.365249 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -434.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.014996 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.735 local terms energy: -183.232349 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -439.083740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.083740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.083740 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.726 local terms energy: -183.152163 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -18.643 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -246.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.170772 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -81.332 Base-Backbone interact. energy: -1.403 local terms energy: -138.198055 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.300000 Total energy: -234.480078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.480078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480078 (E_RNA) where: Base-Base interactions energy: -97.806 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.136 local terms energy: -136.538454 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: 0.809 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -192.926344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.926344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926344 (E_RNA) where: Base-Base interactions energy: -67.229 where: short stacking energy: -57.982 Base-Backbone interact. energy: 0.680 local terms energy: -126.377907 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: 9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -688.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.861921 (E_RNA) where: Base-Base interactions energy: -449.194 where: short stacking energy: -202.725 Base-Backbone interact. energy: -2.595 local terms energy: -237.073091 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 0.950000 Total energy: -642.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.612008 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.610 local terms energy: -232.302057 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -52.923 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -610.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252193 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -187.691 Base-Backbone interact. energy: 0.189 local terms energy: -219.312792 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.050000 Total energy: -626.492462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.492462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.492462 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.847 local terms energy: -218.591428 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.100000 Total energy: -459.574119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.574119 (E_RNA) where: Base-Base interactions energy: -267.253 where: short stacking energy: -135.810 Base-Backbone interact. energy: -1.956 local terms energy: -190.365059 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -26.809 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -339.507402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.507402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.507402 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.119 local terms energy: -175.768212 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.200000 Total energy: -432.167971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.167971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.167971 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -119.906 Base-Backbone interact. energy: 0.407 local terms energy: -176.640523 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -25.540 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -263.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.206678 (E_RNA) where: Base-Base interactions energy: -105.050 where: short stacking energy: -73.968 Base-Backbone interact. energy: 1.403 local terms energy: -159.560488 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -228.748786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.748786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748786 (E_RNA) where: Base-Base interactions energy: -78.669 where: short stacking energy: -62.213 Base-Backbone interact. energy: 2.706 local terms energy: -152.786419 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -231.404098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.404098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.404098 (E_RNA) where: Base-Base interactions energy: -90.933 where: short stacking energy: -65.454 Base-Backbone interact. energy: -1.929 local terms energy: -138.541335 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -696.231384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.231384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.231384 (E_RNA) where: Base-Base interactions energy: -454.139 where: short stacking energy: -198.693 Base-Backbone interact. energy: -1.869 local terms energy: -240.222916 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 0.950000 Total energy: -658.052905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.052905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.052905 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.464 local terms energy: -240.799147 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.000000 Total energy: -558.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240810 (E_RNA) where: Base-Base interactions energy: -340.718 where: short stacking energy: -163.349 Base-Backbone interact. energy: -1.070 local terms energy: -216.452368 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -632.349280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.349280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.349280 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -191.576 Base-Backbone interact. energy: -1.646 local terms energy: -224.703316 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.100000 Total energy: -463.781283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781283 (E_RNA) where: Base-Base interactions energy: -258.313 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.634 local terms energy: -204.834273 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.150000 Total energy: -406.677469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.677469 (E_RNA) where: Base-Base interactions energy: -236.683 where: short stacking energy: -121.163 Base-Backbone interact. energy: 0.099 local terms energy: -170.093345 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.200000 Total energy: -355.787872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787872 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -113.733 Base-Backbone interact. energy: -1.688 local terms energy: -179.361857 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -20.684 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -267.719207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.719207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719207 (E_RNA) where: Base-Base interactions energy: -96.499 where: short stacking energy: -88.950 Base-Backbone interact. energy: -1.146 local terms energy: -170.074913 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -15.149 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -236.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570052 (E_RNA) where: Base-Base interactions energy: -94.375 where: short stacking energy: -73.166 Base-Backbone interact. energy: 4.064 local terms energy: -146.259277 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -234.549109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.549109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549109 (E_RNA) where: Base-Base interactions energy: -87.665 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.409 local terms energy: -146.475312 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -698.536860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.536860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.536860 (E_RNA) where: Base-Base interactions energy: -462.156 where: short stacking energy: -189.431 Base-Backbone interact. energy: -0.413 local terms energy: -235.967315 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -632.312680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.312680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.312680 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -180.639 Base-Backbone interact. energy: -1.015 local terms energy: -211.188358 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -46.948 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -728.247724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.247724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.247724 (E_RNA) where: Base-Base interactions energy: -466.959 where: short stacking energy: -210.785 Base-Backbone interact. energy: -2.890 local terms energy: -258.398302 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.050000 Total energy: -557.047293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047293 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -161.669 Base-Backbone interact. energy: 0.157 local terms energy: -206.810638 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -509.722161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722161 (E_RNA) where: Base-Base interactions energy: -297.160 where: short stacking energy: -173.124 Base-Backbone interact. energy: 4.990 local terms energy: -217.552232 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -460.422082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.422082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422082 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.648 local terms energy: -171.234896 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.200000 Total energy: -387.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.344313 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.973 local terms energy: -191.006844 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -241.345396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.345396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.345396 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -79.287 Base-Backbone interact. energy: -1.284 local terms energy: -151.495843 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.300000 Total energy: -282.701619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.701619 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.745 local terms energy: -131.734743 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 7.088 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -206.945772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.945772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.945772 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -51.550 Base-Backbone interact. energy: -1.512 local terms energy: -133.438907 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -704.587902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.587902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.587902 (E_RNA) where: Base-Base interactions energy: -476.767 where: short stacking energy: -192.853 Base-Backbone interact. energy: -0.954 local terms energy: -226.867327 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 0.950000 Total energy: -736.548386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.548386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.548386 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -218.008 Base-Backbone interact. energy: -3.056 local terms energy: -263.396109 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -639.633549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.633549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.633549 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.289 local terms energy: -234.039944 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.050000 Total energy: -601.489021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489021 (E_RNA) where: Base-Base interactions energy: -368.574 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.264 local terms energy: -232.650888 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -46.098 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -594.701131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701131 (E_RNA) where: Base-Base interactions energy: -379.535 where: short stacking energy: -185.712 Base-Backbone interact. energy: -0.393 local terms energy: -214.772868 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -444.261268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.261268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.261268 (E_RNA) where: Base-Base interactions energy: -244.118 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.460 local terms energy: -199.682980 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.200000 Total energy: -341.634360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.634360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634360 (E_RNA) where: Base-Base interactions energy: -184.916 where: short stacking energy: -93.209 Base-Backbone interact. energy: -1.174 local terms energy: -155.544891 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.250000 Total energy: -256.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.363343 (E_RNA) where: Base-Base interactions energy: -95.127 where: short stacking energy: -92.282 Base-Backbone interact. energy: 1.056 local terms energy: -162.292145 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -219.251571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.251571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.251571 (E_RNA) where: Base-Base interactions energy: -92.433 where: short stacking energy: -51.412 Base-Backbone interact. energy: -0.767 local terms energy: -126.052117 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: 15.151 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -219.595134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.595134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.595134 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -73.170 Base-Backbone interact. energy: 0.004 local terms energy: -135.444383 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -790.939547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.939547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.939547 (E_RNA) where: Base-Base interactions energy: -534.468 where: short stacking energy: -245.680 Base-Backbone interact. energy: -1.203 local terms energy: -255.268891 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 0.950000 Total energy: -693.077161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.077161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.077161 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -189.390 Base-Backbone interact. energy: -0.496 local terms energy: -217.374421 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.000000 Total energy: -636.619312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.619312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.619312 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -185.518 Base-Backbone interact. energy: 0.437 local terms energy: -239.589039 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.050000 Total energy: -633.240653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240653 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.303 local terms energy: -217.547279 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -593.437244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437244 (E_RNA) where: Base-Base interactions energy: -347.448 where: short stacking energy: -166.150 Base-Backbone interact. energy: -1.293 local terms energy: -244.695575 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.150000 Total energy: -456.908835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.908835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.908835 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -125.605 Base-Backbone interact. energy: -1.231 local terms energy: -192.714442 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -28.923 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -314.869278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.869278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869278 (E_RNA) where: Base-Base interactions energy: -150.296 where: short stacking energy: -100.269 Base-Backbone interact. energy: -1.152 local terms energy: -163.421372 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -257.864089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864089 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -79.121 Base-Backbone interact. energy: 0.763 local terms energy: -164.679163 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -276.245363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.245363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.245363 (E_RNA) where: Base-Base interactions energy: -149.860 where: short stacking energy: -73.276 Base-Backbone interact. energy: -2.167 local terms energy: -124.218022 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 9.818 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -222.830139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.830139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.830139 (E_RNA) where: Base-Base interactions energy: -80.421 where: short stacking energy: -71.018 Base-Backbone interact. energy: 3.385 local terms energy: -145.794275 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -803.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.600425 (E_RNA) where: Base-Base interactions energy: -539.435 where: short stacking energy: -254.441 Base-Backbone interact. energy: -2.804 local terms energy: -261.361716 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 0.950000 Total energy: -680.953018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.953018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.953018 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -173.607 Base-Backbone interact. energy: -1.832 local terms energy: -231.467849 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -46.415 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -635.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.918215 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.660 local terms energy: -232.345103 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -667.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.970612 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -180.375 Base-Backbone interact. energy: -1.285 local terms energy: -232.720143 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -567.923473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923473 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -165.171 Base-Backbone interact. energy: -1.265 local terms energy: -189.114184 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.150000 Total energy: -465.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118711 (E_RNA) where: Base-Base interactions energy: -279.652 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.684 local terms energy: -184.783243 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -256.954606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.954606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.954606 (E_RNA) where: Base-Base interactions energy: -117.136 where: short stacking energy: -96.118 Base-Backbone interact. energy: 0.336 local terms energy: -140.155041 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -294.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.357058 (E_RNA) where: Base-Base interactions energy: -133.223 where: short stacking energy: -86.428 Base-Backbone interact. energy: -1.312 local terms energy: -159.821843 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -9.994 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -223.707027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.707027 (E_RNA) where: Base-Base interactions energy: -75.122 where: short stacking energy: -49.967 Base-Backbone interact. energy: -1.081 local terms energy: -147.504441 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: 7.519 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -226.023486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.023486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.023486 (E_RNA) where: Base-Base interactions energy: -76.990 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.188 local terms energy: -148.846353 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -793.373268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.373268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.373268 (E_RNA) where: Base-Base interactions energy: -522.052 where: short stacking energy: -244.648 Base-Backbone interact. energy: -0.349 local terms energy: -270.972494 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 0.950000 Total energy: -706.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.521587 (E_RNA) where: Base-Base interactions energy: -461.126 where: short stacking energy: -181.749 Base-Backbone interact. energy: -2.073 local terms energy: -243.322436 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -683.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.355971 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -208.729 Base-Backbone interact. energy: 0.226 local terms energy: -242.328398 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.050000 Total energy: -635.006768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.006768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.006768 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.625 local terms energy: -218.780130 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -573.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380672 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.173 local terms energy: -202.299652 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.150000 Total energy: -437.587583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.587583 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.689 local terms energy: -194.562540 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -343.767965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767965 (E_RNA) where: Base-Base interactions energy: -178.120 where: short stacking energy: -87.866 Base-Backbone interact. energy: -2.686 local terms energy: -162.962098 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -251.428994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.428994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.428994 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -69.920 Base-Backbone interact. energy: -1.181 local terms energy: -161.101634 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -241.829932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.829932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.829932 (E_RNA) where: Base-Base interactions energy: -94.893 where: short stacking energy: -79.149 Base-Backbone interact. energy: -1.276 local terms energy: -145.660849 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: 2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -209.928418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.928418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.928418 (E_RNA) where: Base-Base interactions energy: -68.930 where: short stacking energy: -58.381 Base-Backbone interact. energy: 2.524 local terms energy: -143.522321 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: 10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -811.760802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.760802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.760802 (E_RNA) where: Base-Base interactions energy: -544.320 where: short stacking energy: -236.570 Base-Backbone interact. energy: -0.520 local terms energy: -266.920136 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 0.950000 Total energy: -726.178380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.178380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.178380 (E_RNA) where: Base-Base interactions energy: -477.663 where: short stacking energy: -205.662 Base-Backbone interact. energy: -1.187 local terms energy: -247.328312 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -665.811054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.811054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.811054 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -203.078 Base-Backbone interact. energy: -0.604 local terms energy: -232.368697 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -591.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921025 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.421 local terms energy: -194.945564 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -606.644462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.644462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644462 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -167.055 Base-Backbone interact. energy: 0.119 local terms energy: -224.604197 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.150000 Total energy: -443.522049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.522049 (E_RNA) where: Base-Base interactions energy: -237.590 where: short stacking energy: -118.442 Base-Backbone interact. energy: 1.357 local terms energy: -207.289966 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -30.414 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -340.151401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.151401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.151401 (E_RNA) where: Base-Base interactions energy: -151.305 where: short stacking energy: -95.139 Base-Backbone interact. energy: -2.175 local terms energy: -186.672303 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -258.254862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.254862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254862 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -68.520 Base-Backbone interact. energy: -0.219 local terms energy: -159.286603 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -220.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.553460 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -70.333 Base-Backbone interact. energy: 1.893 local terms energy: -145.990142 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -223.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714031 (E_RNA) where: Base-Base interactions energy: -79.327 where: short stacking energy: -66.780 Base-Backbone interact. energy: -0.826 local terms energy: -143.561229 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -821.124376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.124376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.124376 (E_RNA) where: Base-Base interactions energy: -548.728 where: short stacking energy: -247.176 Base-Backbone interact. energy: -0.340 local terms energy: -272.056742 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -689.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.462583 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -201.465 Base-Backbone interact. energy: -2.671 local terms energy: -246.457658 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -692.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.260601 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -200.398 Base-Backbone interact. energy: -1.233 local terms energy: -238.688916 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.050000 Total energy: -626.066488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.066488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.066488 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -179.656 Base-Backbone interact. energy: 0.296 local terms energy: -229.917435 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -557.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028243 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.327 local terms energy: -215.784792 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -427.488514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.488514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.488514 (E_RNA) where: Base-Base interactions energy: -236.040 where: short stacking energy: -125.464 Base-Backbone interact. energy: 3.324 local terms energy: -194.772714 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -20.281 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -384.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983349 (E_RNA) where: Base-Base interactions energy: -198.499 where: short stacking energy: -105.312 Base-Backbone interact. energy: -1.491 local terms energy: -184.992965 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -270.988163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.988163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.988163 (E_RNA) where: Base-Base interactions energy: -113.219 where: short stacking energy: -78.542 Base-Backbone interact. energy: -2.659 local terms energy: -155.110862 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.300000 Total energy: -245.268652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.268652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.268652 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -64.942 Base-Backbone interact. energy: 0.138 local terms energy: -144.550433 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -228.010131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.010131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.010131 (E_RNA) where: Base-Base interactions energy: -93.001 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.879 local terms energy: -134.129967 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -824.530597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.530597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.530597 (E_RNA) where: Base-Base interactions energy: -557.767 where: short stacking energy: -244.624 Base-Backbone interact. energy: -1.265 local terms energy: -265.498567 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -727.318586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.318586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.318586 (E_RNA) where: Base-Base interactions energy: -489.565 where: short stacking energy: -233.028 Base-Backbone interact. energy: -0.396 local terms energy: -237.357706 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -659.390709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.390709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.390709 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -176.308 Base-Backbone interact. energy: -1.569 local terms energy: -223.564849 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.050000 Total energy: -597.805228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805228 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -164.116 Base-Backbone interact. energy: 0.405 local terms energy: -210.197005 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -556.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943281 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -173.428 Base-Backbone interact. energy: -1.626 local terms energy: -219.084579 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.150000 Total energy: -484.985223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.985223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.985223 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.879 local terms energy: -178.258717 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.200000 Total energy: -363.297649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.297649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.297649 (E_RNA) where: Base-Base interactions energy: -181.735 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.879 local terms energy: -180.683660 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.250000 Total energy: -235.748753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748753 (E_RNA) where: Base-Base interactions energy: -96.373 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.475 local terms energy: -138.900889 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.300000 Total energy: -233.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.274065 (E_RNA) where: Base-Base interactions energy: -80.433 where: short stacking energy: -67.588 Base-Backbone interact. energy: 4.456 local terms energy: -157.296890 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -220.097342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.097342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.097342 (E_RNA) where: Base-Base interactions energy: -61.167 where: short stacking energy: -55.796 Base-Backbone interact. energy: 0.528 local terms energy: -159.458084 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -812.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.932546 (E_RNA) where: Base-Base interactions energy: -549.401 where: short stacking energy: -246.346 Base-Backbone interact. energy: -1.556 local terms energy: -261.975621 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 0.950000 Total energy: -773.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.653450 (E_RNA) where: Base-Base interactions energy: -527.738 where: short stacking energy: -227.630 Base-Backbone interact. energy: -1.865 local terms energy: -244.050556 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.000000 Total energy: -681.458528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.458528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.458528 (E_RNA) where: Base-Base interactions energy: -456.156 where: short stacking energy: -197.869 Base-Backbone interact. energy: -0.634 local terms energy: -224.667817 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -60.784 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) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -605.665139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.665139 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -178.342 Base-Backbone interact. energy: -0.915 local terms energy: -208.354606 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -564.942156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942156 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.390 local terms energy: -220.964775 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -532.744931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.744931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744931 (E_RNA) where: Base-Base interactions energy: -312.512 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.880 local terms energy: -219.353256 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -406.240381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.240381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.240381 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.731 local terms energy: -179.075977 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -281.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.963101 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -84.902 Base-Backbone interact. energy: -1.375 local terms energy: -165.032158 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.300000 Total energy: -220.795711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.795711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.795711 (E_RNA) where: Base-Base interactions energy: -73.187 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.555 local terms energy: -147.054143 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -240.488676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.488676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.488676 (E_RNA) where: Base-Base interactions energy: -95.510 where: short stacking energy: -59.414 Base-Backbone interact. energy: 0.274 local terms energy: -145.252564 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -798.273495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.273495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.273495 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -228.026 Base-Backbone interact. energy: -2.328 local terms energy: -257.740571 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 0.950000 Total energy: -747.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940507 (E_RNA) where: Base-Base interactions energy: -501.870 where: short stacking energy: -224.992 Base-Backbone interact. energy: 0.057 local terms energy: -246.127385 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.000000 Total energy: -688.428721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.428721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.428721 (E_RNA) where: Base-Base interactions energy: -458.378 where: short stacking energy: -200.333 Base-Backbone interact. energy: -1.159 local terms energy: -228.892134 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -36.507 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -609.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746708 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -169.776 Base-Backbone interact. energy: -1.584 local terms energy: -227.186729 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -37.158 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -562.102300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102300 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -146.065 Base-Backbone interact. energy: -1.347 local terms energy: -204.826721 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -32.643 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -547.496396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496396 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -160.517 Base-Backbone interact. energy: 2.197 local terms energy: -195.360437 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -355.067149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.067149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067149 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.207 local terms energy: -145.927474 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.250000 Total energy: -343.623805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.623805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.623805 (E_RNA) where: Base-Base interactions energy: -182.297 where: short stacking energy: -94.696 Base-Backbone interact. energy: 1.511 local terms energy: -162.837618 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.300000 Total energy: -233.330203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.330203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.330203 (E_RNA) where: Base-Base interactions energy: -92.151 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.977 local terms energy: -140.202703 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: 0.275 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -242.863368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.863368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.863368 (E_RNA) where: Base-Base interactions energy: -101.478 where: short stacking energy: -58.171 Base-Backbone interact. energy: 1.448 local terms energy: -142.833624 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: 5.395 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -788.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.341502 (E_RNA) where: Base-Base interactions energy: -531.445 where: short stacking energy: -232.998 Base-Backbone interact. energy: -3.565 local terms energy: -253.331050 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 0.950000 Total energy: -744.390774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.390774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.390774 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -213.156 Base-Backbone interact. energy: -0.781 local terms energy: -253.481652 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 0.000 (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: -708.337855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.337855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.337855 (E_RNA) where: Base-Base interactions energy: -470.299 where: short stacking energy: -195.874 Base-Backbone interact. energy: -1.420 local terms energy: -236.618396 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -598.247798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247798 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.581 local terms energy: -224.898600 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -44.330 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -615.762256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762256 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -197.090 Base-Backbone interact. energy: 0.251 local terms energy: -226.014134 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.150000 Total energy: -524.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444497 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.931 local terms energy: -188.504063 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -34.542 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -376.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.863033 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -111.239 Base-Backbone interact. energy: -2.024 local terms energy: -158.293674 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -306.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521033 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -87.523 Base-Backbone interact. energy: -1.071 local terms energy: -133.385654 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 3.778 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.300000 Total energy: -237.401128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.401128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.401128 (E_RNA) where: Base-Base interactions energy: -85.573 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.669 local terms energy: -151.158384 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -202.857276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.857276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.857276 (E_RNA) where: Base-Base interactions energy: -59.414 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.808 local terms energy: -142.634737 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -779.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.170736 (E_RNA) where: Base-Base interactions energy: -521.007 where: short stacking energy: -226.469 Base-Backbone interact. energy: -2.425 local terms energy: -255.738904 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -66.099 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -747.779617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.779617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.779617 (E_RNA) where: Base-Base interactions energy: -511.732 where: short stacking energy: -192.522 Base-Backbone interact. energy: -3.268 local terms energy: -232.779966 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -650.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.881401 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -184.536 Base-Backbone interact. energy: -0.644 local terms energy: -227.335816 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.050000 Total energy: -626.606573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.606573 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -161.497 Base-Backbone interact. energy: 1.114 local terms energy: -235.950332 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.100000 Total energy: -588.545805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545805 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.362 local terms energy: -226.483078 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.150000 Total energy: -527.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.200643 (E_RNA) where: Base-Base interactions energy: -320.807 where: short stacking energy: -140.346 Base-Backbone interact. energy: 1.290 local terms energy: -207.683782 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.200000 Total energy: -390.844664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.844664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844664 (E_RNA) where: Base-Base interactions energy: -215.360 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.884 local terms energy: -174.600800 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -345.995499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995499 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -115.812 Base-Backbone interact. energy: 0.537 local terms energy: -159.731856 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.300000 Total energy: -225.941602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.941602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.941602 (E_RNA) where: Base-Base interactions energy: -90.014 where: short stacking energy: -68.697 Base-Backbone interact. energy: 0.620 local terms energy: -136.547235 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: 5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -254.546299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.546299 (E_RNA) where: Base-Base interactions energy: -111.195 where: short stacking energy: -73.509 Base-Backbone interact. energy: 0.386 local terms energy: -143.737316 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -785.088885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.088885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.088885 (E_RNA) where: Base-Base interactions energy: -511.712 where: short stacking energy: -225.566 Base-Backbone interact. energy: -0.765 local terms energy: -272.612632 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -752.677992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.677992 (E_RNA) where: Base-Base interactions energy: -504.343 where: short stacking energy: -222.709 Base-Backbone interact. energy: -0.959 local terms energy: -247.375734 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -630.238899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.238899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.238899 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.116 local terms energy: -228.227962 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -612.785351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785351 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -177.839 Base-Backbone interact. energy: 0.779 local terms energy: -224.835835 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.966 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: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -583.135180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135180 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.027 local terms energy: -227.485823 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -43.540 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -478.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797103 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -133.070 Base-Backbone interact. energy: -0.533 local terms energy: -180.563278 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.200000 Total energy: -406.278263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.278263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.278263 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -111.006 Base-Backbone interact. energy: 0.316 local terms energy: -187.256855 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.250000 Total energy: -315.231394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.231394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231394 (E_RNA) where: Base-Base interactions energy: -162.211 where: short stacking energy: -81.184 Base-Backbone interact. energy: -2.439 local terms energy: -150.582035 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -232.113205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.113205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.113205 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.906 local terms energy: -148.132260 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -202.015271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.015271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.015271 (E_RNA) where: Base-Base interactions energy: -62.280 where: short stacking energy: -50.998 Base-Backbone interact. energy: 3.010 local terms energy: -142.744616 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: 13.797 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -806.748962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.748962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.748962 (E_RNA) where: Base-Base interactions energy: -529.515 where: short stacking energy: -249.882 Base-Backbone interact. energy: -1.861 local terms energy: -275.372951 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -76.834 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -759.788945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.788945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.788945 (E_RNA) where: Base-Base interactions energy: -514.825 where: short stacking energy: -214.823 Base-Backbone interact. energy: -0.520 local terms energy: -244.443888 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -631.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.075334 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -185.431 Base-Backbone interact. energy: 0.007 local terms energy: -226.764720 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.050000 Total energy: -606.709160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709160 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -186.100 Base-Backbone interact. energy: -1.538 local terms energy: -213.232578 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -558.777555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777555 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -159.807 Base-Backbone interact. energy: 2.182 local terms energy: -189.759458 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.150000 Total energy: -471.883339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883339 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -126.497 Base-Backbone interact. energy: -1.119 local terms energy: -189.015183 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.200000 Total energy: -448.262777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.262777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.262777 (E_RNA) where: Base-Base interactions energy: -278.616 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.978 local terms energy: -168.669422 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.250000 Total energy: -350.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.310739 (E_RNA) where: Base-Base interactions energy: -187.384 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.209 local terms energy: -162.717939 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -265.134254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.134254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134254 (E_RNA) where: Base-Base interactions energy: -118.380 where: short stacking energy: -67.286 Base-Backbone interact. energy: 0.143 local terms energy: -146.896944 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: 8.349 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -203.602154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.602154 (E_RNA) where: Base-Base interactions energy: -81.148 where: short stacking energy: -52.722 Base-Backbone interact. energy: 1.117 local terms energy: -123.571692 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -802.293981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.293981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.293981 (E_RNA) where: Base-Base interactions energy: -547.726 where: short stacking energy: -227.089 Base-Backbone interact. energy: -1.521 local terms energy: -253.046927 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 0.950000 Total energy: -777.881602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.881602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.881602 (E_RNA) where: Base-Base interactions energy: -507.747 where: short stacking energy: -247.856 Base-Backbone interact. energy: -0.189 local terms energy: -269.945792 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.000000 Total energy: -625.782923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.782923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.782923 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -205.426 Base-Backbone interact. energy: -0.943 local terms energy: -230.257380 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -604.577925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577925 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.940 local terms energy: -227.669570 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.100000 Total energy: -545.775575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.775575 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -160.613 Base-Backbone interact. energy: -1.285 local terms energy: -207.826479 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -535.065050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065050 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.628 local terms energy: -186.960076 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.200000 Total energy: -414.872329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.872329 (E_RNA) where: Base-Base interactions energy: -254.267 where: short stacking energy: -123.532 Base-Backbone interact. energy: 0.053 local terms energy: -160.657801 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.250000 Total energy: -321.597579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.597579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597579 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -85.375 Base-Backbone interact. energy: -2.009 local terms energy: -167.065828 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -247.065142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.065142 (E_RNA) where: Base-Base interactions energy: -109.389 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.839 local terms energy: -136.837614 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -209.489414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.489414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.489414 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -53.639 Base-Backbone interact. energy: -2.864 local terms energy: -121.368927 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: 10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -804.306663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.306663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.306663 (E_RNA) where: Base-Base interactions energy: -549.137 where: short stacking energy: -229.258 Base-Backbone interact. energy: -1.753 local terms energy: -253.416279 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.950000 Total energy: -795.658972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.658972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.658972 (E_RNA) where: Base-Base interactions energy: -533.354 where: short stacking energy: -207.881 Base-Backbone interact. energy: -1.452 local terms energy: -260.852852 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -663.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.911311 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -196.174 Base-Backbone interact. energy: -1.535 local terms energy: -238.192151 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.050000 Total energy: -626.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.840763 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -193.031 Base-Backbone interact. energy: -0.286 local terms energy: -230.488852 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.100000 Total energy: -488.561654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.561654 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -127.844 Base-Backbone interact. energy: -3.004 local terms energy: -192.449981 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.150000 Total energy: -580.184925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184925 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.208 local terms energy: -206.166874 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.200000 Total energy: -394.757175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757175 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -104.148 Base-Backbone interact. energy: -1.165 local terms energy: -185.947392 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -15.542 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -340.421526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.421526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421526 (E_RNA) where: Base-Base interactions energy: -179.249 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.208 local terms energy: -160.964236 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -227.635175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.635175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.635175 (E_RNA) where: Base-Base interactions energy: -74.574 where: short stacking energy: -71.246 Base-Backbone interact. energy: 2.294 local terms energy: -155.355431 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -207.993076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.993076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.993076 (E_RNA) where: Base-Base interactions energy: -78.341 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.391 local terms energy: -129.261303 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: 11.740 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -809.702234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.702234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.702234 (E_RNA) where: Base-Base interactions energy: -532.156 where: short stacking energy: -247.239 Base-Backbone interact. energy: -0.764 local terms energy: -276.782549 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -790.610451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.610451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.610451 (E_RNA) where: Base-Base interactions energy: -548.984 where: short stacking energy: -225.150 Base-Backbone interact. energy: -1.938 local terms energy: -239.688247 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.000000 Total energy: -730.136751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.136751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.136751 (E_RNA) where: Base-Base interactions energy: -471.709 where: short stacking energy: -216.436 Base-Backbone interact. energy: -3.421 local terms energy: -255.006606 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -614.731910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.731910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731910 (E_RNA) where: Base-Base interactions energy: -395.456 where: short stacking energy: -181.913 Base-Backbone interact. energy: -1.918 local terms energy: -217.357456 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.100000 Total energy: -568.259679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259679 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -160.011 Base-Backbone interact. energy: -2.117 local terms energy: -202.608098 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.150000 Total energy: -454.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.790653 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -121.700 Base-Backbone interact. energy: -2.236 local terms energy: -183.303967 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -20.290 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -440.810609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.810609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.810609 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -124.708 Base-Backbone interact. energy: 0.184 local terms energy: -182.079926 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.250000 Total energy: -333.068356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.068356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.068356 (E_RNA) where: Base-Base interactions energy: -186.031 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.901 local terms energy: -146.136392 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -232.943991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.943991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943991 (E_RNA) where: Base-Base interactions energy: -80.430 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.687 local terms energy: -151.826515 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: 3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -207.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924389 (E_RNA) where: Base-Base interactions energy: -69.442 where: short stacking energy: -68.201 Base-Backbone interact. energy: -0.856 local terms energy: -137.625770 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: 7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -825.629465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.629465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.629465 (E_RNA) where: Base-Base interactions energy: -557.414 where: short stacking energy: -239.016 Base-Backbone interact. energy: -2.214 local terms energy: -266.001507 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 0.950000 Total energy: -771.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.709033 (E_RNA) where: Base-Base interactions energy: -517.268 where: short stacking energy: -220.741 Base-Backbone interact. energy: -3.396 local terms energy: -251.045229 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -61.698 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -728.976858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.976858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.976858 (E_RNA) where: Base-Base interactions energy: -490.562 where: short stacking energy: -205.103 Base-Backbone interact. energy: -0.624 local terms energy: -237.790586 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -641.167950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.167950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.167950 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -188.399 Base-Backbone interact. energy: -0.709 local terms energy: -234.715131 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.100000 Total energy: -574.936795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936795 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -148.374 Base-Backbone interact. energy: -1.150 local terms energy: -204.997065 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.150000 Total energy: -482.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434549 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -126.340 Base-Backbone interact. energy: -1.244 local terms energy: -189.245044 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -18.771 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -461.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122288 (E_RNA) where: Base-Base interactions energy: -286.541 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.630 local terms energy: -173.950779 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.250000 Total energy: -360.699641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.699641 (E_RNA) where: Base-Base interactions energy: -212.998 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.549 local terms energy: -147.152306 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -3.262 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -211.686391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.686391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.686391 (E_RNA) where: Base-Base interactions energy: -79.982 where: short stacking energy: -65.486 Base-Backbone interact. energy: 2.762 local terms energy: -134.466414 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: 1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -234.791575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.791575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.791575 (E_RNA) where: Base-Base interactions energy: -82.575 where: short stacking energy: -80.741 Base-Backbone interact. energy: 0.962 local terms energy: -153.178646 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -815.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.477028 (E_RNA) where: Base-Base interactions energy: -544.363 where: short stacking energy: -228.674 Base-Backbone interact. energy: -1.410 local terms energy: -269.703706 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 0.950000 Total energy: -771.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.886343 (E_RNA) where: Base-Base interactions energy: -512.654 where: short stacking energy: -216.088 Base-Backbone interact. energy: -3.457 local terms energy: -255.775958 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -728.192526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.192526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.192526 (E_RNA) where: Base-Base interactions energy: -499.793 where: short stacking energy: -210.835 Base-Backbone interact. energy: -1.073 local terms energy: -227.327198 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.050000 Total energy: -643.595183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.595183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.595183 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -195.742 Base-Backbone interact. energy: 0.336 local terms energy: -217.989607 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -625.049737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.049737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.049737 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -176.017 Base-Backbone interact. energy: 3.611 local terms energy: -223.788385 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -487.524014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524014 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -155.667 Base-Backbone interact. energy: 1.450 local terms energy: -178.691300 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -459.627158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627158 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.523 local terms energy: -192.856376 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.250000 Total energy: -309.736992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.736992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.736992 (E_RNA) where: Base-Base interactions energy: -165.958 where: short stacking energy: -102.816 Base-Backbone interact. energy: -1.132 local terms energy: -142.647483 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -232.994472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.994472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994472 (E_RNA) where: Base-Base interactions energy: -69.229 where: short stacking energy: -68.826 Base-Backbone interact. energy: -0.384 local terms energy: -163.381502 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -218.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.708789 (E_RNA) where: Base-Base interactions energy: -80.681 where: short stacking energy: -55.660 Base-Backbone interact. energy: -1.773 local terms energy: -136.254588 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: 12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -828.780931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.780931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.780931 (E_RNA) where: Base-Base interactions energy: -561.004 where: short stacking energy: -249.153 Base-Backbone interact. energy: 0.732 local terms energy: -268.508750 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -760.894903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.894903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.894903 (E_RNA) where: Base-Base interactions energy: -507.367 where: short stacking energy: -209.697 Base-Backbone interact. energy: -1.290 local terms energy: -252.237904 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.000000 Total energy: -707.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.110426 (E_RNA) where: Base-Base interactions energy: -460.432 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.398 local terms energy: -246.280557 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.050000 Total energy: -656.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.364810 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -199.635 Base-Backbone interact. energy: 0.671 local terms energy: -225.576904 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -618.908038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.908038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.908038 (E_RNA) where: Base-Base interactions energy: -414.526 where: short stacking energy: -191.437 Base-Backbone interact. energy: -1.759 local terms energy: -202.623475 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.150000 Total energy: -452.708720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.708720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708720 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -129.292 Base-Backbone interact. energy: 1.382 local terms energy: -180.019281 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.200000 Total energy: -494.882781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.882781 (E_RNA) where: Base-Base interactions energy: -286.993 where: short stacking energy: -145.495 Base-Backbone interact. energy: 0.369 local terms energy: -208.258507 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.250000 Total energy: -257.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.479888 (E_RNA) where: Base-Base interactions energy: -105.071 where: short stacking energy: -67.057 Base-Backbone interact. energy: -2.086 local terms energy: -150.322355 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -247.276921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.276921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.276921 (E_RNA) where: Base-Base interactions energy: -107.101 where: short stacking energy: -78.476 Base-Backbone interact. energy: 2.438 local terms energy: -142.614145 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -220.045680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.045680 (E_RNA) where: Base-Base interactions energy: -85.560 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.706 local terms energy: -133.779273 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: 1.158 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -810.628088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.628088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.628088 (E_RNA) where: Base-Base interactions energy: -549.721 where: short stacking energy: -245.688 Base-Backbone interact. energy: -1.735 local terms energy: -259.172252 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -759.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.625622 (E_RNA) where: Base-Base interactions energy: -515.061 where: short stacking energy: -213.986 Base-Backbone interact. energy: -1.025 local terms energy: -243.539469 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.000000 Total energy: -742.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.935069 (E_RNA) where: Base-Base interactions energy: -493.122 where: short stacking energy: -214.165 Base-Backbone interact. energy: -1.206 local terms energy: -248.607359 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -664.766617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.766617 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -185.967 Base-Backbone interact. energy: 0.247 local terms energy: -228.333969 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -624.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.477634 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -178.019 Base-Backbone interact. energy: -0.488 local terms energy: -230.908183 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -451.805252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.805252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.805252 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.601 local terms energy: -220.677633 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -518.458919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.458919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458919 (E_RNA) where: Base-Base interactions energy: -306.542 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.180 local terms energy: -211.736955 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.250000 Total energy: -246.934220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.934220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.934220 (E_RNA) where: Base-Base interactions energy: -109.071 where: short stacking energy: -78.136 Base-Backbone interact. energy: -2.679 local terms energy: -135.184456 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.300000 Total energy: -227.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.010023 (E_RNA) where: Base-Base interactions energy: -82.141 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.036 local terms energy: -144.833681 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 8.968 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -226.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.626998 (E_RNA) where: Base-Base interactions energy: -77.064 where: short stacking energy: -61.933 Base-Backbone interact. energy: 1.142 local terms energy: -150.705275 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -820.207664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.207664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.207664 (E_RNA) where: Base-Base interactions energy: -552.201 where: short stacking energy: -249.612 Base-Backbone interact. energy: -1.063 local terms energy: -266.943812 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -769.474115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.474115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.474115 (E_RNA) where: Base-Base interactions energy: -510.586 where: short stacking energy: -222.962 Base-Backbone interact. energy: 1.176 local terms energy: -260.064213 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.000000 Total energy: -725.789957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.789957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.789957 (E_RNA) where: Base-Base interactions energy: -479.502 where: short stacking energy: -204.575 Base-Backbone interact. energy: -0.920 local terms energy: -245.367743 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.050000 Total energy: -663.251323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.251323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.251323 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.457 local terms energy: -231.822186 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -657.873403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.873403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.873403 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.554 local terms energy: -225.105451 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.150000 Total energy: -581.343028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343028 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -166.673 Base-Backbone interact. energy: -1.648 local terms energy: -223.897587 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -436.008112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.008112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.008112 (E_RNA) where: Base-Base interactions energy: -242.118 where: short stacking energy: -120.487 Base-Backbone interact. energy: 2.324 local terms energy: -196.215073 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.250000 Total energy: -240.985288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.985288 (E_RNA) where: Base-Base interactions energy: -74.233 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.670 local terms energy: -166.082306 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -293.479003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.479003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.479003 (E_RNA) where: Base-Base interactions energy: -136.267 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.938 local terms energy: -156.273860 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -201.264261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.264261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.264261 (E_RNA) where: Base-Base interactions energy: -76.101 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.590 local terms energy: -124.572490 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: 10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -809.245126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.245126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.245126 (E_RNA) where: Base-Base interactions energy: -544.835 where: short stacking energy: -250.811 Base-Backbone interact. energy: -1.889 local terms energy: -262.521611 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -72.608 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -746.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.576409 (E_RNA) where: Base-Base interactions energy: -485.385 where: short stacking energy: -208.259 Base-Backbone interact. energy: -1.257 local terms energy: -259.934734 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -65.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -765.707321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.707321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.707321 (E_RNA) where: Base-Base interactions energy: -521.735 where: short stacking energy: -205.416 Base-Backbone interact. energy: -0.353 local terms energy: -243.620059 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -678.394064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.394064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.394064 (E_RNA) where: Base-Base interactions energy: -453.306 where: short stacking energy: -212.868 Base-Backbone interact. energy: -0.140 local terms energy: -224.947803 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.100000 Total energy: -613.327112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.327112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.327112 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -178.515 Base-Backbone interact. energy: 2.235 local terms energy: -231.160506 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.150000 Total energy: -639.785028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.785028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.785028 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -183.248 Base-Backbone interact. energy: -0.753 local terms energy: -226.883767 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -272.170671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.170671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.170671 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -85.775 Base-Backbone interact. energy: -2.050 local terms energy: -153.402899 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -352.242627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.242627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.242627 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -102.924 Base-Backbone interact. energy: 0.676 local terms energy: -147.501294 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -230.836896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836896 (E_RNA) where: Base-Base interactions energy: -80.588 where: short stacking energy: -74.241 Base-Backbone interact. energy: -1.715 local terms energy: -148.533587 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -224.128015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.128015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.128015 (E_RNA) where: Base-Base interactions energy: -76.064 where: short stacking energy: -74.616 Base-Backbone interact. energy: 1.138 local terms energy: -149.202228 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -810.492728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.492728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.492728 (E_RNA) where: Base-Base interactions energy: -544.040 where: short stacking energy: -251.768 Base-Backbone interact. energy: -1.694 local terms energy: -264.758971 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -786.861855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.861855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.861855 (E_RNA) where: Base-Base interactions energy: -526.222 where: short stacking energy: -233.172 Base-Backbone interact. energy: -1.270 local terms energy: -259.369225 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.000000 Total energy: -714.242275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.242275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.242275 (E_RNA) where: Base-Base interactions energy: -474.666 where: short stacking energy: -202.930 Base-Backbone interact. energy: -3.062 local terms energy: -236.513622 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.050000 Total energy: -696.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.557279 (E_RNA) where: Base-Base interactions energy: -460.907 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.616 local terms energy: -235.034645 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.100000 Total energy: -651.589796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589796 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -184.101 Base-Backbone interact. energy: -1.072 local terms energy: -226.722449 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.150000 Total energy: -611.608223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.608223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608223 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.750 local terms energy: -224.794725 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -287.348162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.348162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.348162 (E_RNA) where: Base-Base interactions energy: -140.388 where: short stacking energy: -77.902 Base-Backbone interact. energy: 0.686 local terms energy: -147.646172 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: 3.330 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -252.326739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.326739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.326739 (E_RNA) where: Base-Base interactions energy: -102.674 where: short stacking energy: -73.723 Base-Backbone interact. energy: 0.853 local terms energy: -150.505022 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -246.863277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.863277 (E_RNA) where: Base-Base interactions energy: -102.012 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.451 local terms energy: -144.400314 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -225.409768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.409768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.409768 (E_RNA) where: Base-Base interactions energy: -96.087 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.906 local terms energy: -128.417040 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: 10.891 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -816.822422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.822422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.822422 (E_RNA) where: Base-Base interactions energy: -547.371 where: short stacking energy: -236.644 Base-Backbone interact. energy: -1.230 local terms energy: -268.222227 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 0.950000 Total energy: -787.773244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.773244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.773244 (E_RNA) where: Base-Base interactions energy: -533.966 where: short stacking energy: -224.339 Base-Backbone interact. energy: -1.076 local terms energy: -252.730532 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -725.937151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.937151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937151 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -209.062 Base-Backbone interact. energy: 0.555 local terms energy: -239.074924 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.050000 Total energy: -701.431985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.431985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.431985 (E_RNA) where: Base-Base interactions energy: -460.345 where: short stacking energy: -203.481 Base-Backbone interact. energy: -2.384 local terms energy: -238.703239 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.100000 Total energy: -628.327860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.327860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.327860 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -177.474 Base-Backbone interact. energy: 1.342 local terms energy: -225.949561 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -555.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.226383 (E_RNA) where: Base-Base interactions energy: -337.581 where: short stacking energy: -158.631 Base-Backbone interact. energy: -1.566 local terms energy: -216.079707 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.200000 Total energy: -290.396030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.396030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.396030 (E_RNA) where: Base-Base interactions energy: -138.976 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.491 local terms energy: -150.929262 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.250000 Total energy: -257.916595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.916595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.916595 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -85.126 Base-Backbone interact. energy: 0.577 local terms energy: -152.730769 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.300000 Total energy: -239.738492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.738492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.738492 (E_RNA) where: Base-Base interactions energy: -97.923 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.388 local terms energy: -141.427199 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -211.950600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950600 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -47.267 Base-Backbone interact. energy: 0.742 local terms energy: -144.714249 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -810.819361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.819361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.819361 (E_RNA) where: Base-Base interactions energy: -541.900 where: short stacking energy: -248.415 Base-Backbone interact. energy: -1.555 local terms energy: -267.364245 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -765.392453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.392453 (E_RNA) where: Base-Base interactions energy: -516.522 where: short stacking energy: -223.028 Base-Backbone interact. energy: -0.454 local terms energy: -248.416335 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.000000 Total energy: -717.926211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.926211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.926211 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -209.824 Base-Backbone interact. energy: -1.996 local terms energy: -234.798272 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.050000 Total energy: -676.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980834 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -211.734 Base-Backbone interact. energy: -1.829 local terms energy: -241.294494 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -67.202 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -689.790307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.790307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.790307 (E_RNA) where: Base-Base interactions energy: -455.341 where: short stacking energy: -200.374 Base-Backbone interact. energy: 1.521 local terms energy: -235.970016 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.150000 Total energy: -569.132542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132542 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.425 local terms energy: -209.257773 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.200000 Total energy: -273.380390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.380390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380390 (E_RNA) where: Base-Base interactions energy: -100.923 where: short stacking energy: -59.197 Base-Backbone interact. energy: 1.880 local terms energy: -174.337440 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -291.125626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.125626 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -90.464 Base-Backbone interact. energy: -1.763 local terms energy: -158.531941 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.300000 Total energy: -227.215771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.215771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.215771 (E_RNA) where: Base-Base interactions energy: -83.215 where: short stacking energy: -71.593 Base-Backbone interact. energy: -1.751 local terms energy: -142.249649 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -235.761538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.761538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.761538 (E_RNA) where: Base-Base interactions energy: -92.363 where: short stacking energy: -63.293 Base-Backbone interact. energy: 1.781 local terms energy: -145.180096 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: 9.248 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -835.404808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.404808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.404808 (E_RNA) where: Base-Base interactions energy: -562.220 where: short stacking energy: -256.933 Base-Backbone interact. energy: -0.736 local terms energy: -272.448758 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: 0.000 (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: -787.310544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.310544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.310544 (E_RNA) where: Base-Base interactions energy: -528.736 where: short stacking energy: -232.326 Base-Backbone interact. energy: 0.052 local terms energy: -258.626929 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.000000 Total energy: -699.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.784419 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -203.342 Base-Backbone interact. energy: -0.569 local terms energy: -256.326485 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.050000 Total energy: -731.432767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.432767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.432767 (E_RNA) where: Base-Base interactions energy: -481.082 where: short stacking energy: -219.497 Base-Backbone interact. energy: -2.052 local terms energy: -248.299151 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.100000 Total energy: -692.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.580811 (E_RNA) where: Base-Base interactions energy: -452.322 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.790 local terms energy: -239.469095 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.150000 Total energy: -611.854414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.854414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854414 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -183.011 Base-Backbone interact. energy: -1.705 local terms energy: -211.851770 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -310.002445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.002445 (E_RNA) where: Base-Base interactions energy: -141.979 where: short stacking energy: -93.080 Base-Backbone interact. energy: -1.559 local terms energy: -166.464462 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -240.790511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.790511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.790511 (E_RNA) where: Base-Base interactions energy: -93.728 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.953 local terms energy: -146.110376 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.300000 Total energy: -227.468882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468882 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -66.295 Base-Backbone interact. energy: 1.294 local terms energy: -148.870608 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -211.864518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.864518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864518 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -66.354 Base-Backbone interact. energy: -1.070 local terms energy: -133.097953 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -826.914537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.914537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.914537 (E_RNA) where: Base-Base interactions energy: -545.587 where: short stacking energy: -247.332 Base-Backbone interact. energy: -1.170 local terms energy: -280.158076 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -73.349 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 0.950000 Total energy: -769.940028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.940028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.940028 (E_RNA) where: Base-Base interactions energy: -509.640 where: short stacking energy: -229.345 Base-Backbone interact. energy: 0.902 local terms energy: -261.202927 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.000000 Total energy: -692.996888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.996888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.996888 (E_RNA) where: Base-Base interactions energy: -455.776 where: short stacking energy: -206.621 Base-Backbone interact. energy: -0.787 local terms energy: -236.433706 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -58.120 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -783.218671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.218671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.218671 (E_RNA) where: Base-Base interactions energy: -523.380 where: short stacking energy: -220.125 Base-Backbone interact. energy: -1.335 local terms energy: -258.503455 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.100000 Total energy: -683.484758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.484758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.484758 (E_RNA) where: Base-Base interactions energy: -453.788 where: short stacking energy: -194.779 Base-Backbone interact. energy: 1.059 local terms energy: -230.755717 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -619.988909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.988909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.988909 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -173.663 Base-Backbone interact. energy: 0.003 local terms energy: -199.030567 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -261.439772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.439772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.439772 (E_RNA) where: Base-Base interactions energy: -90.781 where: short stacking energy: -79.073 Base-Backbone interact. energy: -1.369 local terms energy: -169.289263 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.250000 Total energy: -295.497922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.497922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.497922 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -77.462 Base-Backbone interact. energy: -1.737 local terms energy: -171.111233 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -257.460104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.460104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.460104 (E_RNA) where: Base-Base interactions energy: -97.344 where: short stacking energy: -58.731 Base-Backbone interact. energy: 5.335 local terms energy: -165.451475 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -228.437441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437441 (E_RNA) where: Base-Base interactions energy: -90.448 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.036 local terms energy: -137.953710 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -797.287239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.287239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.287239 (E_RNA) where: Base-Base interactions energy: -545.180 where: short stacking energy: -247.358 Base-Backbone interact. energy: -0.966 local terms energy: -251.141473 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -812.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.913129 (E_RNA) where: Base-Base interactions energy: -550.012 where: short stacking energy: -243.505 Base-Backbone interact. energy: -0.727 local terms energy: -262.174476 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.000000 Total energy: -805.128354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.128354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.128354 (E_RNA) where: Base-Base interactions energy: -549.431 where: short stacking energy: -227.350 Base-Backbone interact. energy: -1.096 local terms energy: -254.601682 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -666.852350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.852350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.852350 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -194.937 Base-Backbone interact. energy: -1.880 local terms energy: -232.112588 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -59.227 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -656.418270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.418270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.418270 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -198.424 Base-Backbone interact. energy: -1.594 local terms energy: -219.844898 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.150000 Total energy: -634.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.848209 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -177.309 Base-Backbone interact. energy: -1.574 local terms energy: -223.132683 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -326.575888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575888 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.431 local terms energy: -164.710405 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -301.762375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.762375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.762375 (E_RNA) where: Base-Base interactions energy: -141.843 where: short stacking energy: -72.704 Base-Backbone interact. energy: -3.054 local terms energy: -156.865641 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -237.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136592 (E_RNA) where: Base-Base interactions energy: -85.591 where: short stacking energy: -78.520 Base-Backbone interact. energy: -1.279 local terms energy: -150.267044 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -267.506485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.506485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.506485 (E_RNA) where: Base-Base interactions energy: -113.971 where: short stacking energy: -77.697 Base-Backbone interact. energy: 3.805 local terms energy: -157.340191 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -800.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.572464 (E_RNA) where: Base-Base interactions energy: -543.433 where: short stacking energy: -245.076 Base-Backbone interact. energy: -0.189 local terms energy: -256.951182 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -804.016986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.016986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.016986 (E_RNA) where: Base-Base interactions energy: -540.824 where: short stacking energy: -246.797 Base-Backbone interact. energy: -1.590 local terms energy: -261.602826 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -814.924849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.924849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.924849 (E_RNA) where: Base-Base interactions energy: -547.409 where: short stacking energy: -227.181 Base-Backbone interact. energy: 0.259 local terms energy: -267.775355 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -675.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.295549 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -218.077 Base-Backbone interact. energy: 0.698 local terms energy: -239.418511 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -626.498421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.498421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.498421 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -171.658 Base-Backbone interact. energy: -1.782 local terms energy: -222.315982 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -582.995937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995937 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -155.844 Base-Backbone interact. energy: 0.677 local terms energy: -220.066093 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -342.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027216 (E_RNA) where: Base-Base interactions energy: -175.397 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.998 local terms energy: -165.632339 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -13.153 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -236.695043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.695043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.695043 (E_RNA) where: Base-Base interactions energy: -95.795 where: short stacking energy: -78.420 Base-Backbone interact. energy: 1.742 local terms energy: -142.642289 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.300000 Total energy: -223.094062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.094062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.094062 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.597 local terms energy: -152.679188 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -229.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.066250 (E_RNA) where: Base-Base interactions energy: -76.566 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.796 local terms energy: -151.703804 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -828.130268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.130268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130268 (E_RNA) where: Base-Base interactions energy: -556.038 where: short stacking energy: -250.618 Base-Backbone interact. energy: -0.916 local terms energy: -271.176347 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -74.684 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -774.326560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.326560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.326560 (E_RNA) where: Base-Base interactions energy: -524.496 where: short stacking energy: -237.669 Base-Backbone interact. energy: -0.251 local terms energy: -249.579554 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -804.256345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.256345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.256345 (E_RNA) where: Base-Base interactions energy: -550.303 where: short stacking energy: -235.904 Base-Backbone interact. energy: -1.423 local terms energy: -252.530749 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.050000 Total energy: -684.578911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.578911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.578911 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -182.887 Base-Backbone interact. energy: -1.171 local terms energy: -247.586306 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.100000 Total energy: -589.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834856 (E_RNA) where: Base-Base interactions energy: -369.179 where: short stacking energy: -176.076 Base-Backbone interact. energy: -1.877 local terms energy: -218.779341 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.150000 Total energy: -600.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802758 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.287 local terms energy: -207.470793 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -331.050136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.050136 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -95.420 Base-Backbone interact. energy: -1.869 local terms energy: -167.018407 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -252.561872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.561872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.561872 (E_RNA) where: Base-Base interactions energy: -105.803 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.740 local terms energy: -146.018054 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.300000 Total energy: -238.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.243060 (E_RNA) where: Base-Base interactions energy: -99.169 where: short stacking energy: -77.940 Base-Backbone interact. energy: 2.786 local terms energy: -141.860624 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: 8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -218.496296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.496296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496296 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -63.959 Base-Backbone interact. energy: 5.345 local terms energy: -132.426490 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -0.034 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -824.240004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.240004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.240004 (E_RNA) where: Base-Base interactions energy: -546.080 where: short stacking energy: -251.371 Base-Backbone interact. energy: -1.649 local terms energy: -276.510451 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -813.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.570094 (E_RNA) where: Base-Base interactions energy: -566.785 where: short stacking energy: -244.580 Base-Backbone interact. energy: -0.255 local terms energy: -246.530324 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.000000 Total energy: -756.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.650174 (E_RNA) where: Base-Base interactions energy: -500.219 where: short stacking energy: -206.323 Base-Backbone interact. energy: -1.029 local terms energy: -255.402420 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -673.843457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.843457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.843457 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -201.094 Base-Backbone interact. energy: -0.651 local terms energy: -229.739495 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -657.527792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.527792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.527792 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -185.620 Base-Backbone interact. energy: -1.288 local terms energy: -228.216953 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.150000 Total energy: -615.862312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.862312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.862312 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -190.287 Base-Backbone interact. energy: -0.423 local terms energy: -220.452740 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -366.047198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.047198 (E_RNA) where: Base-Base interactions energy: -186.865 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.553 local terms energy: -178.629227 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -254.783362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.783362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.783362 (E_RNA) where: Base-Base interactions energy: -103.795 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.893 local terms energy: -150.095639 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.300000 Total energy: -246.038437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.038437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.038437 (E_RNA) where: Base-Base interactions energy: -109.827 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.615 local terms energy: -135.596697 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -206.308969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.308969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.308969 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -65.276 Base-Backbone interact. energy: 0.968 local terms energy: -130.670428 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -841.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.989927 (E_RNA) where: Base-Base interactions energy: -569.410 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.240 local terms energy: -272.820219 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -81.880 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.950000 Total energy: -813.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.187841 (E_RNA) where: Base-Base interactions energy: -543.506 where: short stacking energy: -248.355 Base-Backbone interact. energy: -2.250 local terms energy: -267.432178 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.000000 Total energy: -755.172227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.172227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.172227 (E_RNA) where: Base-Base interactions energy: -502.459 where: short stacking energy: -218.749 Base-Backbone interact. energy: -0.473 local terms energy: -252.240029 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.050000 Total energy: -670.686323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.686323 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -198.550 Base-Backbone interact. energy: -0.444 local terms energy: -242.374439 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.100000 Total energy: -577.927581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927581 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -150.445 Base-Backbone interact. energy: 5.308 local terms energy: -214.071700 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.150000 Total energy: -545.370149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370149 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.422 local terms energy: -212.769645 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -353.987167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.987167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.987167 (E_RNA) where: Base-Base interactions energy: -172.942 where: short stacking energy: -107.699 Base-Backbone interact. energy: -2.553 local terms energy: -178.491864 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -236.904648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.904648 (E_RNA) where: Base-Base interactions energy: -98.515 where: short stacking energy: -78.651 Base-Backbone interact. energy: -1.494 local terms energy: -136.896255 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -227.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550773 (E_RNA) where: Base-Base interactions energy: -73.921 where: short stacking energy: -61.518 Base-Backbone interact. energy: 1.710 local terms energy: -155.339993 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: 6.570 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -212.721936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721936 (E_RNA) where: Base-Base interactions energy: -76.931 where: short stacking energy: -46.909 Base-Backbone interact. energy: -1.454 local terms energy: -134.336718 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -860.778932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.778932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.778932 (E_RNA) where: Base-Base interactions energy: -579.306 where: short stacking energy: -246.605 Base-Backbone interact. energy: 0.382 local terms energy: -281.854485 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -809.354904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.354904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.354904 (E_RNA) where: Base-Base interactions energy: -545.293 where: short stacking energy: -231.863 Base-Backbone interact. energy: -0.717 local terms energy: -263.345561 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -783.387001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.387001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.387001 (E_RNA) where: Base-Base interactions energy: -531.256 where: short stacking energy: -233.162 Base-Backbone interact. energy: -1.126 local terms energy: -251.004688 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -652.635986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.635986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.635986 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -187.684 Base-Backbone interact. energy: -0.655 local terms energy: -230.460336 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -55.673 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -570.841372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841372 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -168.937 Base-Backbone interact. energy: 0.887 local terms energy: -200.939238 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.150000 Total energy: -588.015198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015198 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.059 local terms energy: -209.247234 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -39.202 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: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -323.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310743 (E_RNA) where: Base-Base interactions energy: -163.963 where: short stacking energy: -95.400 Base-Backbone interact. energy: -1.375 local terms energy: -157.972497 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -252.314736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.314736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.314736 (E_RNA) where: Base-Base interactions energy: -91.420 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.746 local terms energy: -160.148900 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -225.930897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.930897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.930897 (E_RNA) where: Base-Base interactions energy: -92.147 where: short stacking energy: -74.697 Base-Backbone interact. energy: 0.248 local terms energy: -134.031383 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -232.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.381605 (E_RNA) where: Base-Base interactions energy: -76.412 where: short stacking energy: -72.317 Base-Backbone interact. energy: -1.021 local terms energy: -154.948855 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -858.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.823091 (E_RNA) where: Base-Base interactions energy: -587.601 where: short stacking energy: -259.002 Base-Backbone interact. energy: -1.179 local terms energy: -270.042518 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 0.950000 Total energy: -801.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.073262 (E_RNA) where: Base-Base interactions energy: -542.316 where: short stacking energy: -241.159 Base-Backbone interact. energy: -0.233 local terms energy: -258.523703 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.000000 Total energy: -767.714512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.714512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.714512 (E_RNA) where: Base-Base interactions energy: -519.453 where: short stacking energy: -237.309 Base-Backbone interact. energy: -1.571 local terms energy: -246.690903 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -68.397 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -667.889535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.889535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.889535 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -196.471 Base-Backbone interact. energy: -0.360 local terms energy: -229.289483 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -589.978999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978999 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -177.199 Base-Backbone interact. energy: 0.926 local terms energy: -203.537783 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.150000 Total energy: -598.080176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080176 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.620 local terms energy: -215.668542 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -297.751611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.751611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.751611 (E_RNA) where: Base-Base interactions energy: -142.855 where: short stacking energy: -103.793 Base-Backbone interact. energy: -0.988 local terms energy: -153.908312 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.250000 Total energy: -342.679798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.679798 (E_RNA) where: Base-Base interactions energy: -181.370 where: short stacking energy: -85.467 Base-Backbone interact. energy: -1.108 local terms energy: -160.201645 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -12.290 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -251.095165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.095165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.095165 (E_RNA) where: Base-Base interactions energy: -107.090 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.131 local terms energy: -143.874385 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: 6.846 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -206.439595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.439595 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -63.204 Base-Backbone interact. energy: 0.139 local terms energy: -135.153457 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: 0.968 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -874.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.020711 (E_RNA) where: Base-Base interactions energy: -613.568 where: short stacking energy: -252.068 Base-Backbone interact. energy: 0.428 local terms energy: -260.880891 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.950000 Total energy: -793.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.997318 (E_RNA) where: Base-Base interactions energy: -538.965 where: short stacking energy: -228.902 Base-Backbone interact. energy: 0.544 local terms energy: -255.575439 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.000000 Total energy: -751.156931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.156931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.156931 (E_RNA) where: Base-Base interactions energy: -494.143 where: short stacking energy: -211.036 Base-Backbone interact. energy: -2.868 local terms energy: -254.145119 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.050000 Total energy: -656.625039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.625039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.625039 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -205.685 Base-Backbone interact. energy: -1.398 local terms energy: -220.112337 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -619.370217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.370217 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -173.522 Base-Backbone interact. energy: -1.433 local terms energy: -217.105518 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.150000 Total energy: -599.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996357 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -163.997 Base-Backbone interact. energy: -1.862 local terms energy: -211.492632 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.965444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.965444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.965444 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -89.419 Base-Backbone interact. energy: 3.930 local terms energy: -153.281462 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: 1.668 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -294.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.447421 (E_RNA) where: Base-Base interactions energy: -133.106 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.780 local terms energy: -160.561648 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -346.919014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.919014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919014 (E_RNA) where: Base-Base interactions energy: -173.175 where: short stacking energy: -103.588 Base-Backbone interact. energy: 2.024 local terms energy: -175.767748 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -214.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.507019 (E_RNA) where: Base-Base interactions energy: -77.572 where: short stacking energy: -67.330 Base-Backbone interact. energy: 2.015 local terms energy: -138.950103 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -881.269261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.269261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.269261 (E_RNA) where: Base-Base interactions energy: -601.732 where: short stacking energy: -263.153 Base-Backbone interact. energy: -1.372 local terms energy: -278.165524 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 0.950000 Total energy: -810.984490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.984490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.984490 (E_RNA) where: Base-Base interactions energy: -554.805 where: short stacking energy: -240.212 Base-Backbone interact. energy: -0.384 local terms energy: -255.795868 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.000000 Total energy: -756.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.194585 (E_RNA) where: Base-Base interactions energy: -505.991 where: short stacking energy: -214.916 Base-Backbone interact. energy: -2.838 local terms energy: -247.365674 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.050000 Total energy: -665.204865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.204865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.204865 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -192.259 Base-Backbone interact. energy: -1.388 local terms energy: -241.596657 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -677.353464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.353464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.353464 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -203.186 Base-Backbone interact. energy: -0.071 local terms energy: -243.698666 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.150000 Total energy: -602.679612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.679612 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -176.748 Base-Backbone interact. energy: 1.075 local terms energy: -213.237054 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -365.684529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.684529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.684529 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -89.902 Base-Backbone interact. energy: 1.306 local terms energy: -165.489398 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -3.510 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -283.253059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.253059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.253059 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -82.709 Base-Backbone interact. energy: 0.970 local terms energy: -166.693111 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -6.949 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -348.385892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.385892 (E_RNA) where: Base-Base interactions energy: -194.994 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.996 local terms energy: -152.396409 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -222.428625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.428625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.428625 (E_RNA) where: Base-Base interactions energy: -84.517 where: short stacking energy: -61.293 Base-Backbone interact. energy: 2.614 local terms energy: -140.525760 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -868.303610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.303610 (E_RNA) where: Base-Base interactions energy: -592.868 where: short stacking energy: -262.644 Base-Backbone interact. energy: -0.485 local terms energy: -274.950760 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -78.009 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 0.950000 Total energy: -802.145316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.145316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.145316 (E_RNA) where: Base-Base interactions energy: -537.859 where: short stacking energy: -239.027 Base-Backbone interact. energy: -0.971 local terms energy: -263.314560 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -768.765498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.765498 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -224.458 Base-Backbone interact. energy: 2.231 local terms energy: -255.905310 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.050000 Total energy: -678.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.410494 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -201.094 Base-Backbone interact. energy: 0.845 local terms energy: -245.611248 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.100000 Total energy: -668.062695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.062695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.062695 (E_RNA) where: Base-Base interactions energy: -456.781 where: short stacking energy: -198.293 Base-Backbone interact. energy: -2.451 local terms energy: -208.830601 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.150000 Total energy: -600.765903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765903 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -180.649 Base-Backbone interact. energy: 4.679 local terms energy: -221.323495 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -314.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.512156 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.940 local terms energy: -170.622763 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.250000 Total energy: -390.033303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033303 (E_RNA) where: Base-Base interactions energy: -232.632 where: short stacking energy: -116.987 Base-Backbone interact. energy: -2.582 local terms energy: -154.818826 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -275.258460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.258460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.258460 (E_RNA) where: Base-Base interactions energy: -125.017 where: short stacking energy: -88.086 Base-Backbone interact. energy: 2.853 local terms energy: -153.094345 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -206.143271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.143271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.143271 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.292 local terms energy: -159.916066 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -869.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.642286 (E_RNA) where: Base-Base interactions energy: -591.059 where: short stacking energy: -250.209 Base-Backbone interact. energy: -0.193 local terms energy: -278.390219 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 0.950000 Total energy: -806.076926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.076926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.076926 (E_RNA) where: Base-Base interactions energy: -546.045 where: short stacking energy: -261.851 Base-Backbone interact. energy: -0.920 local terms energy: -259.112526 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -78.234 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: 50 Temperature: 1.000000 Total energy: -762.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.932084 (E_RNA) where: Base-Base interactions energy: -518.835 where: short stacking energy: -221.580 Base-Backbone interact. energy: -1.203 local terms energy: -242.894191 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -65.117 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -655.165836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.165836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.165836 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -186.239 Base-Backbone interact. energy: -1.067 local terms energy: -224.982673 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.100000 Total energy: -664.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.118213 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -196.764 Base-Backbone interact. energy: -0.752 local terms energy: -231.485823 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.150000 Total energy: -607.299219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299219 (E_RNA) where: Base-Base interactions energy: -383.475 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.667 local terms energy: -223.156856 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -515.031888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031888 (E_RNA) where: Base-Base interactions energy: -304.042 where: short stacking energy: -144.294 Base-Backbone interact. energy: 3.049 local terms energy: -214.038783 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.250000 Total energy: -313.778088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.778088 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -84.333 Base-Backbone interact. energy: -1.676 local terms energy: -184.305217 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -277.515869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.515869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.515869 (E_RNA) where: Base-Base interactions energy: -115.986 where: short stacking energy: -87.464 Base-Backbone interact. energy: 2.282 local terms energy: -163.811908 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: 7.948 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -231.310490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.310490 (E_RNA) where: Base-Base interactions energy: -94.697 where: short stacking energy: -67.932 Base-Backbone interact. energy: -1.873 local terms energy: -134.740641 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: 3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -873.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.993034 (E_RNA) where: Base-Base interactions energy: -610.059 where: short stacking energy: -251.506 Base-Backbone interact. energy: -0.509 local terms energy: -263.425065 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 0.950000 Total energy: -807.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.020136 (E_RNA) where: Base-Base interactions energy: -538.094 where: short stacking energy: -230.020 Base-Backbone interact. energy: 1.492 local terms energy: -270.418482 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.000000 Total energy: -789.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.216142 (E_RNA) where: Base-Base interactions energy: -531.476 where: short stacking energy: -227.299 Base-Backbone interact. energy: -1.460 local terms energy: -256.280409 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -667.315962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.315962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.315962 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -204.432 Base-Backbone interact. energy: -0.990 local terms energy: -224.509423 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.100000 Total energy: -631.118846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.118846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.118846 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -173.762 Base-Backbone interact. energy: 0.920 local terms energy: -220.307300 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -43.029 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -550.067014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067014 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -156.081 Base-Backbone interact. energy: 0.648 local terms energy: -209.849839 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.200000 Total energy: -585.043839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043839 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -159.672 Base-Backbone interact. energy: 1.895 local terms energy: -216.009674 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -274.179710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.179710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.179710 (E_RNA) where: Base-Base interactions energy: -98.646 where: short stacking energy: -68.120 Base-Backbone interact. energy: 1.504 local terms energy: -177.037867 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.300000 Total energy: -391.204709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.204709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.204709 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -92.483 Base-Backbone interact. energy: -1.306 local terms energy: -155.268337 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -239.395705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.395705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.395705 (E_RNA) where: Base-Base interactions energy: -95.228 where: short stacking energy: -67.178 Base-Backbone interact. energy: -2.848 local terms energy: -141.319093 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: 6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -857.672875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.672875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.672875 (E_RNA) where: Base-Base interactions energy: -580.283 where: short stacking energy: -239.543 Base-Backbone interact. energy: -0.209 local terms energy: -277.180395 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -815.762059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.762059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.762059 (E_RNA) where: Base-Base interactions energy: -553.920 where: short stacking energy: -232.421 Base-Backbone interact. energy: 0.393 local terms energy: -262.235412 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -780.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.581745 (E_RNA) where: Base-Base interactions energy: -527.838 where: short stacking energy: -235.884 Base-Backbone interact. energy: -3.079 local terms energy: -249.665165 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -73.487 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -713.899059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.899059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.899059 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -224.275 Base-Backbone interact. energy: -0.918 local terms energy: -244.620642 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.100000 Total energy: -621.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.727372 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -192.047 Base-Backbone interact. energy: -3.212 local terms energy: -216.177527 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -55.153 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -569.462042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462042 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.280 local terms energy: -215.592165 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -587.320927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320927 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -161.132 Base-Backbone interact. energy: -1.684 local terms energy: -211.634954 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -304.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.242611 (E_RNA) where: Base-Base interactions energy: -140.587 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.046 local terms energy: -163.609112 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -359.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.905947 (E_RNA) where: Base-Base interactions energy: -210.845 where: short stacking energy: -82.291 Base-Backbone interact. energy: 0.847 local terms energy: -149.908037 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -253.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115984 (E_RNA) where: Base-Base interactions energy: -126.095 where: short stacking energy: -77.933 Base-Backbone interact. energy: 0.821 local terms energy: -127.841588 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 7.312 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -855.599700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.599700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.599700 (E_RNA) where: Base-Base interactions energy: -573.358 where: short stacking energy: -241.476 Base-Backbone interact. energy: -1.267 local terms energy: -280.974940 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -807.483279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.483279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.483279 (E_RNA) where: Base-Base interactions energy: -535.503 where: short stacking energy: -243.763 Base-Backbone interact. energy: -1.862 local terms energy: -270.117878 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.000000 Total energy: -729.989033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.989033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.989033 (E_RNA) where: Base-Base interactions energy: -473.714 where: short stacking energy: -218.368 Base-Backbone interact. energy: -0.479 local terms energy: -255.795760 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.050000 Total energy: -663.537477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.537477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.537477 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -193.476 Base-Backbone interact. energy: 2.260 local terms energy: -239.070190 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.100000 Total energy: -600.188057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188057 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.760 local terms energy: -212.668516 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.150000 Total energy: -608.068756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068756 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.735 local terms energy: -213.855109 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.200000 Total energy: -513.554181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554181 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.543 local terms energy: -183.846444 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -373.716759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716759 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -120.767 Base-Backbone interact. energy: -1.190 local terms energy: -178.965970 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.300000 Total energy: -295.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.828672 (E_RNA) where: Base-Base interactions energy: -146.563 where: short stacking energy: -96.157 Base-Backbone interact. energy: 0.412 local terms energy: -149.678010 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -222.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.217689 (E_RNA) where: Base-Base interactions energy: -74.171 where: short stacking energy: -56.529 Base-Backbone interact. energy: 0.864 local terms energy: -148.910543 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -862.579261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.579261 (E_RNA) where: Base-Base interactions energy: -590.537 where: short stacking energy: -256.859 Base-Backbone interact. energy: -0.512 local terms energy: -271.530588 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 0.950000 Total energy: -805.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.744483 (E_RNA) where: Base-Base interactions energy: -534.665 where: short stacking energy: -243.484 Base-Backbone interact. energy: -0.757 local terms energy: -270.322574 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -733.211781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.211781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.211781 (E_RNA) where: Base-Base interactions energy: -476.888 where: short stacking energy: -216.197 Base-Backbone interact. energy: -0.558 local terms energy: -255.765362 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.050000 Total energy: -671.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.224118 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -194.771 Base-Backbone interact. energy: 1.514 local terms energy: -245.190467 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.100000 Total energy: -648.067361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.067361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.067361 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -196.359 Base-Backbone interact. energy: -0.314 local terms energy: -232.294149 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.150000 Total energy: -596.778993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778993 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -186.509 Base-Backbone interact. energy: -0.094 local terms energy: -216.106220 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.200000 Total energy: -522.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397004 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -133.156 Base-Backbone interact. energy: 0.472 local terms energy: -188.004758 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -36.504 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -381.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.425631 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -120.669 Base-Backbone interact. energy: 4.781 local terms energy: -184.211180 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.300000 Total energy: -287.058329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.058329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.058329 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -83.052 Base-Backbone interact. energy: 0.194 local terms energy: -145.294946 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -213.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029188 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -49.848 Base-Backbone interact. energy: 0.081 local terms energy: -130.229983 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: 11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -870.689382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.689382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.689382 (E_RNA) where: Base-Base interactions energy: -588.939 where: short stacking energy: -266.878 Base-Backbone interact. energy: -0.709 local terms energy: -281.040964 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -79.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -789.108154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.108154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.108154 (E_RNA) where: Base-Base interactions energy: -529.351 where: short stacking energy: -245.640 Base-Backbone interact. energy: -1.015 local terms energy: -258.742080 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.000000 Total energy: -746.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.498687 (E_RNA) where: Base-Base interactions energy: -505.623 where: short stacking energy: -210.363 Base-Backbone interact. energy: -1.847 local terms energy: -239.028783 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -691.731999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.731999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.731999 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.096 local terms energy: -247.238834 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.100000 Total energy: -657.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.814546 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -189.956 Base-Backbone interact. energy: -1.148 local terms energy: -238.760768 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.150000 Total energy: -619.449687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.449687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.449687 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.391 local terms energy: -215.946344 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.200000 Total energy: -539.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031234 (E_RNA) where: Base-Base interactions energy: -348.251 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.515 local terms energy: -190.264739 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -376.488227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.488227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.488227 (E_RNA) where: Base-Base interactions energy: -207.025 where: short stacking energy: -129.941 Base-Backbone interact. energy: 2.207 local terms energy: -171.670071 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -25.673 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -317.017123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.017123 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -80.921 Base-Backbone interact. energy: 1.657 local terms energy: -159.308177 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -233.480785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.480785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.480785 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -57.469 Base-Backbone interact. energy: 1.151 local terms energy: -156.655609 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: 7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -865.031887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.031887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.031887 (E_RNA) where: Base-Base interactions energy: -594.613 where: short stacking energy: -249.261 Base-Backbone interact. energy: 0.078 local terms energy: -270.496859 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -78.579 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -784.806369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.806369 (E_RNA) where: Base-Base interactions energy: -537.323 where: short stacking energy: -249.704 Base-Backbone interact. energy: 0.628 local terms energy: -248.111514 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -68.738 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -750.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805367 (E_RNA) where: Base-Base interactions energy: -500.012 where: short stacking energy: -233.301 Base-Backbone interact. energy: 1.770 local terms energy: -252.563260 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.050000 Total energy: -698.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.717467 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -205.259 Base-Backbone interact. energy: -0.406 local terms energy: -240.104915 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -613.276010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.276010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.276010 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -185.075 Base-Backbone interact. energy: -0.671 local terms energy: -214.438925 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.150000 Total energy: -607.412303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412303 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.601 local terms energy: -219.479512 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -56.585 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -389.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.201044 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -117.998 Base-Backbone interact. energy: 3.630 local terms energy: -187.670018 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -486.372472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372472 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -131.414 Base-Backbone interact. energy: 0.143 local terms energy: -174.864215 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -295.476893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.476893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.476893 (E_RNA) where: Base-Base interactions energy: -144.672 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.888 local terms energy: -149.916608 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -229.679421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.679421 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -66.242 Base-Backbone interact. energy: -1.842 local terms energy: -143.610408 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -853.634159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.634159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.634159 (E_RNA) where: Base-Base interactions energy: -572.355 where: short stacking energy: -248.840 Base-Backbone interact. energy: -1.357 local terms energy: -279.922742 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 0.950000 Total energy: -790.385482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.385482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.385482 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -236.947 Base-Backbone interact. energy: -1.016 local terms energy: -267.749517 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.000000 Total energy: -748.414823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.414823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.414823 (E_RNA) where: Base-Base interactions energy: -503.090 where: short stacking energy: -224.915 Base-Backbone interact. energy: 1.414 local terms energy: -246.738123 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.050000 Total energy: -724.512718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.512718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.512718 (E_RNA) where: Base-Base interactions energy: -491.788 where: short stacking energy: -211.685 Base-Backbone interact. energy: -0.360 local terms energy: -232.365012 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -654.019973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.019973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.019973 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -189.432 Base-Backbone interact. energy: -1.410 local terms energy: -217.813710 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.150000 Total energy: -604.946578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946578 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.770 local terms energy: -212.045407 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.200000 Total energy: -401.386288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.386288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.386288 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.654 local terms energy: -194.788049 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.250000 Total energy: -536.692068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.692068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692068 (E_RNA) where: Base-Base interactions energy: -340.665 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.621 local terms energy: -195.406854 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -320.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.580251 (E_RNA) where: Base-Base interactions energy: -162.731 where: short stacking energy: -97.287 Base-Backbone interact. energy: 0.516 local terms energy: -158.365846 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -211.944456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.944456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.944456 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -58.105 Base-Backbone interact. energy: 1.035 local terms energy: -153.861515 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -14.029 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -868.986311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.986311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.986311 (E_RNA) where: Base-Base interactions energy: -591.334 where: short stacking energy: -251.352 Base-Backbone interact. energy: 0.024 local terms energy: -277.677015 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 0.950000 Total energy: -792.784810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.784810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.784810 (E_RNA) where: Base-Base interactions energy: -533.797 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.270 local terms energy: -257.717954 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -797.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.683086 (E_RNA) where: Base-Base interactions energy: -541.790 where: short stacking energy: -234.004 Base-Backbone interact. energy: 1.235 local terms energy: -257.128502 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -74.591 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.050000 Total energy: -751.601101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.601101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.601101 (E_RNA) where: Base-Base interactions energy: -503.994 where: short stacking energy: -212.966 Base-Backbone interact. energy: -0.848 local terms energy: -246.759516 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.100000 Total energy: -643.730892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.730892 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -198.722 Base-Backbone interact. energy: -0.025 local terms energy: -217.595554 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.150000 Total energy: -610.237246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237246 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.754 local terms energy: -211.129968 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.200000 Total energy: -588.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284520 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -154.072 Base-Backbone interact. energy: -1.557 local terms energy: -207.933007 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -354.255927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.255927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255927 (E_RNA) where: Base-Base interactions energy: -184.604 where: short stacking energy: -110.053 Base-Backbone interact. energy: 0.230 local terms energy: -169.882823 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.300000 Total energy: -316.892951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892951 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.019 local terms energy: -149.436562 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -219.566768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.566768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.566768 (E_RNA) where: Base-Base interactions energy: -73.067 where: short stacking energy: -69.162 Base-Backbone interact. energy: 0.319 local terms energy: -146.818291 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -859.577492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.577492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.577492 (E_RNA) where: Base-Base interactions energy: -580.313 where: short stacking energy: -248.051 Base-Backbone interact. energy: -1.370 local terms energy: -277.895005 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -805.403390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.403390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.403390 (E_RNA) where: Base-Base interactions energy: -532.012 where: short stacking energy: -240.424 Base-Backbone interact. energy: 1.994 local terms energy: -275.384940 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -77.270 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -774.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.915366 (E_RNA) where: Base-Base interactions energy: -518.588 where: short stacking energy: -234.285 Base-Backbone interact. energy: -0.600 local terms energy: -255.727902 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -738.726560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.726560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.726560 (E_RNA) where: Base-Base interactions energy: -514.500 where: short stacking energy: -207.838 Base-Backbone interact. energy: -1.885 local terms energy: -222.341651 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.000 (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: -644.353056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.353056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.353056 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -182.542 Base-Backbone interact. energy: -1.035 local terms energy: -228.283940 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -55.795 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -599.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006783 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -159.740 Base-Backbone interact. energy: -1.288 local terms energy: -216.004742 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.200000 Total energy: -582.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598416 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -160.016 Base-Backbone interact. energy: -1.593 local terms energy: -217.560005 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -36.978 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -346.778926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.778926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.778926 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.747 local terms energy: -146.646665 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -354.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.634138 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.092 local terms energy: -184.289212 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -232.984710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.984710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984710 (E_RNA) where: Base-Base interactions energy: -88.047 where: short stacking energy: -73.885 Base-Backbone interact. energy: -1.589 local terms energy: -143.348718 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: 4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -881.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.218232 (E_RNA) where: Base-Base interactions energy: -610.308 where: short stacking energy: -252.149 Base-Backbone interact. energy: 0.344 local terms energy: -271.254160 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 0.950000 Total energy: -816.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.109791 (E_RNA) where: Base-Base interactions energy: -550.370 where: short stacking energy: -237.631 Base-Backbone interact. energy: -1.802 local terms energy: -263.937691 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.000000 Total energy: -767.041467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.041467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.041467 (E_RNA) where: Base-Base interactions energy: -520.846 where: short stacking energy: -206.696 Base-Backbone interact. energy: 0.629 local terms energy: -246.824564 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -754.686406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.686406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.686406 (E_RNA) where: Base-Base interactions energy: -514.961 where: short stacking energy: -222.355 Base-Backbone interact. energy: -1.379 local terms energy: -238.345822 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -663.172472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.172472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.172472 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -175.551 Base-Backbone interact. energy: -0.784 local terms energy: -230.412421 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -618.307539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.307539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307539 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -179.381 Base-Backbone interact. energy: -0.828 local terms energy: -204.012259 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.200000 Total energy: -567.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286861 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.266 local terms energy: -179.924496 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.250000 Total energy: -361.468071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.468071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.468071 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.677 local terms energy: -179.941138 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -327.904466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904466 (E_RNA) where: Base-Base interactions energy: -171.115 where: short stacking energy: -100.067 Base-Backbone interact. energy: -1.148 local terms energy: -155.641332 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -220.927078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.927078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.927078 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -57.081 Base-Backbone interact. energy: -1.473 local terms energy: -146.910927 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: 13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -879.081051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.081051 (E_RNA) where: Base-Base interactions energy: -601.719 where: short stacking energy: -265.802 Base-Backbone interact. energy: 0.487 local terms energy: -277.848909 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -813.045402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.045402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.045402 (E_RNA) where: Base-Base interactions energy: -556.794 where: short stacking energy: -239.417 Base-Backbone interact. energy: -1.613 local terms energy: -254.638335 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.000000 Total energy: -763.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.546083 (E_RNA) where: Base-Base interactions energy: -540.198 where: short stacking energy: -221.471 Base-Backbone interact. energy: 1.068 local terms energy: -224.416242 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.050000 Total energy: -783.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.278027 (E_RNA) where: Base-Base interactions energy: -536.422 where: short stacking energy: -242.828 Base-Backbone interact. energy: -0.921 local terms energy: -245.934701 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -627.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.494336 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -164.516 Base-Backbone interact. energy: -1.690 local terms energy: -234.954095 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -43.032 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -635.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.863204 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -182.078 Base-Backbone interact. energy: -1.380 local terms energy: -216.964453 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.200000 Total energy: -575.599027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599027 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -156.454 Base-Backbone interact. energy: -1.749 local terms energy: -193.148227 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.250000 Total energy: -342.861439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.861439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861439 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -106.522 Base-Backbone interact. energy: -1.433 local terms energy: -180.590304 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -349.156961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.156961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.156961 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -115.216 Base-Backbone interact. energy: 1.007 local terms energy: -163.721301 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -217.040293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.040293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.040293 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -63.565 Base-Backbone interact. energy: 0.229 local terms energy: -141.838650 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -844.633340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.633340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633340 (E_RNA) where: Base-Base interactions energy: -587.335 where: short stacking energy: -233.080 Base-Backbone interact. energy: 1.142 local terms energy: -258.441119 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -848.735153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.735153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.735153 (E_RNA) where: Base-Base interactions energy: -597.097 where: short stacking energy: -247.519 Base-Backbone interact. energy: 0.362 local terms energy: -251.999888 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.000000 Total energy: -792.981287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.981287 (E_RNA) where: Base-Base interactions energy: -529.836 where: short stacking energy: -225.950 Base-Backbone interact. energy: -1.864 local terms energy: -261.281441 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -801.314730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.314730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.314730 (E_RNA) where: Base-Base interactions energy: -543.806 where: short stacking energy: -211.457 Base-Backbone interact. energy: -0.505 local terms energy: -257.004005 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -680.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.113819 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -213.155 Base-Backbone interact. energy: -0.637 local terms energy: -227.880806 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.150000 Total energy: -659.374562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.374562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.374562 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -203.715 Base-Backbone interact. energy: 0.664 local terms energy: -224.823234 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -579.280774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280774 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.233 local terms energy: -198.780615 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.000 (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: -332.350741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.350741 (E_RNA) where: Base-Base interactions energy: -181.512 where: short stacking energy: -107.881 Base-Backbone interact. energy: 1.243 local terms energy: -152.082000 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -306.685126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.685126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685126 (E_RNA) where: Base-Base interactions energy: -152.433 where: short stacking energy: -77.364 Base-Backbone interact. energy: -1.462 local terms energy: -152.790285 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -219.923229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.923229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.923229 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.837 local terms energy: -141.596693 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: 11.415 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: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -855.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.996415 (E_RNA) where: Base-Base interactions energy: -599.949 where: short stacking energy: -241.477 Base-Backbone interact. energy: -0.673 local terms energy: -255.375040 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -870.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.015777 (E_RNA) where: Base-Base interactions energy: -596.324 where: short stacking energy: -253.668 Base-Backbone interact. energy: -1.065 local terms energy: -272.627317 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -80.227 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -797.730970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.730970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.730970 (E_RNA) where: Base-Base interactions energy: -544.446 where: short stacking energy: -241.246 Base-Backbone interact. energy: 1.967 local terms energy: -255.251663 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.050000 Total energy: -784.171514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.171514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.171514 (E_RNA) where: Base-Base interactions energy: -539.940 where: short stacking energy: -213.954 Base-Backbone interact. energy: -1.404 local terms energy: -242.827304 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.100000 Total energy: -646.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.068835 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -194.767 Base-Backbone interact. energy: -1.262 local terms energy: -228.759541 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -60.117 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -643.520386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.520386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.520386 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -169.279 Base-Backbone interact. energy: -1.364 local terms energy: -231.921201 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -543.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.600045 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.427 local terms energy: -203.676153 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -368.318780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.318780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.318780 (E_RNA) where: Base-Base interactions energy: -185.577 where: short stacking energy: -111.092 Base-Backbone interact. energy: -1.559 local terms energy: -181.182989 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -328.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067957 (E_RNA) where: Base-Base interactions energy: -164.235 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.267 local terms energy: -162.565605 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -221.972684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.972684 (E_RNA) where: Base-Base interactions energy: -83.033 where: short stacking energy: -64.627 Base-Backbone interact. energy: 2.745 local terms energy: -141.684713 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -864.749457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749457 (E_RNA) where: Base-Base interactions energy: -589.298 where: short stacking energy: -261.918 Base-Backbone interact. energy: -0.400 local terms energy: -275.051869 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 0.950000 Total energy: -836.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.031911 (E_RNA) where: Base-Base interactions energy: -565.446 where: short stacking energy: -259.121 Base-Backbone interact. energy: -1.312 local terms energy: -269.274097 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -75.948 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -783.839335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.839335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.839335 (E_RNA) where: Base-Base interactions energy: -530.254 where: short stacking energy: -225.539 Base-Backbone interact. energy: -2.167 local terms energy: -251.418174 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -730.233612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.233612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.233612 (E_RNA) where: Base-Base interactions energy: -497.676 where: short stacking energy: -221.087 Base-Backbone interact. energy: 1.835 local terms energy: -234.392563 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.100000 Total energy: -615.769724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.769724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.769724 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -189.628 Base-Backbone interact. energy: 0.059 local terms energy: -237.489495 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.150000 Total energy: -617.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362775 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -185.762 Base-Backbone interact. energy: -2.924 local terms energy: -216.737925 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -45.014 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -572.208358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208358 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -165.733 Base-Backbone interact. energy: 0.827 local terms energy: -218.195456 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -40.270 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -328.621742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.621742 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -95.691 Base-Backbone interact. energy: -1.750 local terms energy: -158.252046 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -327.893379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.893379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.893379 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -98.920 Base-Backbone interact. energy: 2.995 local terms energy: -163.849187 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -248.552597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.552597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.552597 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -67.890 Base-Backbone interact. energy: 0.526 local terms energy: -141.122403 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -855.763047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.763047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.763047 (E_RNA) where: Base-Base interactions energy: -588.840 where: short stacking energy: -264.038 Base-Backbone interact. energy: -0.234 local terms energy: -266.689895 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 0.950000 Total energy: -843.217826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.217826 (E_RNA) where: Base-Base interactions energy: -569.991 where: short stacking energy: -253.872 Base-Backbone interact. energy: -1.186 local terms energy: -272.041123 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: 0.000 (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: -794.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.001632 (E_RNA) where: Base-Base interactions energy: -538.841 where: short stacking energy: -235.342 Base-Backbone interact. energy: -2.444 local terms energy: -252.716859 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.050000 Total energy: -734.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.703374 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -213.774 Base-Backbone interact. energy: -0.987 local terms energy: -254.820487 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -624.479541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.479541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.479541 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -175.584 Base-Backbone interact. energy: -1.699 local terms energy: -233.292540 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.150000 Total energy: -638.652306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.652306 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -177.720 Base-Backbone interact. energy: -1.114 local terms energy: -202.914311 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.200000 Total energy: -584.865666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865666 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.752 local terms energy: -201.728910 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -313.365647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.365647 (E_RNA) where: Base-Base interactions energy: -164.669 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.544 local terms energy: -148.153013 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.300000 Total energy: -324.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365003 (E_RNA) where: Base-Base interactions energy: -177.463 where: short stacking energy: -86.543 Base-Backbone interact. energy: 0.301 local terms energy: -147.203127 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -243.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655306 (E_RNA) where: Base-Base interactions energy: -103.241 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.609 local terms energy: -139.804578 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: 8.397 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -860.987118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.987118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.987118 (E_RNA) where: Base-Base interactions energy: -598.937 where: short stacking energy: -250.852 Base-Backbone interact. energy: -1.564 local terms energy: -260.486342 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 0.950000 Total energy: -843.799668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.799668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.799668 (E_RNA) where: Base-Base interactions energy: -587.789 where: short stacking energy: -242.513 Base-Backbone interact. energy: -1.177 local terms energy: -254.834065 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.000000 Total energy: -772.466386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.466386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.466386 (E_RNA) where: Base-Base interactions energy: -521.176 where: short stacking energy: -243.530 Base-Backbone interact. energy: -0.214 local terms energy: -251.076621 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -722.786619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.786619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.786619 (E_RNA) where: Base-Base interactions energy: -472.125 where: short stacking energy: -212.821 Base-Backbone interact. energy: 1.245 local terms energy: -251.906139 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -671.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.763095 (E_RNA) where: Base-Base interactions energy: -462.023 where: short stacking energy: -199.919 Base-Backbone interact. energy: -0.379 local terms energy: -209.360429 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.150000 Total energy: -621.594825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.594825 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -193.485 Base-Backbone interact. energy: 0.544 local terms energy: -212.277076 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.200000 Total energy: -587.556611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556611 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.354 local terms energy: -229.915061 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -296.915651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.915651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.915651 (E_RNA) where: Base-Base interactions energy: -150.014 where: short stacking energy: -83.679 Base-Backbone interact. energy: 1.197 local terms energy: -148.098109 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -2.333 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -337.305362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305362 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -84.103 Base-Backbone interact. energy: 0.834 local terms energy: -166.529951 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -219.889489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.889489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.889489 (E_RNA) where: Base-Base interactions energy: -73.678 where: short stacking energy: -63.107 Base-Backbone interact. energy: 0.004 local terms energy: -146.216091 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -865.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.168876 (E_RNA) where: Base-Base interactions energy: -588.696 where: short stacking energy: -253.195 Base-Backbone interact. energy: -0.264 local terms energy: -276.208677 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 0.950000 Total energy: -842.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.364804 (E_RNA) where: Base-Base interactions energy: -564.151 where: short stacking energy: -241.767 Base-Backbone interact. energy: -0.774 local terms energy: -277.439333 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.000000 Total energy: -774.284686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.284686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.284686 (E_RNA) where: Base-Base interactions energy: -515.214 where: short stacking energy: -243.010 Base-Backbone interact. energy: -1.628 local terms energy: -257.441912 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -726.736453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.736453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.736453 (E_RNA) where: Base-Base interactions energy: -489.659 where: short stacking energy: -223.645 Base-Backbone interact. energy: 0.468 local terms energy: -237.545336 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -666.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.858427 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -189.675 Base-Backbone interact. energy: -1.428 local terms energy: -228.185133 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.150000 Total energy: -627.866299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.866299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.866299 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.522 local terms energy: -221.005266 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.200000 Total energy: -600.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755181 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -212.293 Base-Backbone interact. energy: 0.904 local terms energy: -202.002842 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.250000 Total energy: -360.637780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.637780 (E_RNA) where: Base-Base interactions energy: -191.145 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.614 local terms energy: -168.879641 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -11.014 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -269.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933713 (E_RNA) where: Base-Base interactions energy: -122.200 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.572 local terms energy: -147.161618 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 4.668 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -224.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.518060 (E_RNA) where: Base-Base interactions energy: -83.226 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.052 local terms energy: -141.239494 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -848.518172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.518172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.518172 (E_RNA) where: Base-Base interactions energy: -588.065 where: short stacking energy: -245.806 Base-Backbone interact. energy: -2.327 local terms energy: -258.125915 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -838.318875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.318875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.318875 (E_RNA) where: Base-Base interactions energy: -578.941 where: short stacking energy: -253.790 Base-Backbone interact. energy: -0.666 local terms energy: -258.711881 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -75.457 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -748.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.954816 (E_RNA) where: Base-Base interactions energy: -514.003 where: short stacking energy: -232.469 Base-Backbone interact. energy: 0.011 local terms energy: -234.962178 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.050000 Total energy: -764.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.381519 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -219.419 Base-Backbone interact. energy: -2.894 local terms energy: -257.243807 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -638.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.407962 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -172.316 Base-Backbone interact. energy: -1.427 local terms energy: -232.117310 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.150000 Total energy: -640.362435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.362435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.362435 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -203.006 Base-Backbone interact. energy: -0.904 local terms energy: -221.541079 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.200000 Total energy: -532.185292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185292 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -146.917 Base-Backbone interact. energy: -1.362 local terms energy: -218.620859 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.666 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -357.472304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.472304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472304 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -111.009 Base-Backbone interact. energy: -1.050 local terms energy: -160.548329 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -7.397 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -247.017703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.017703 (E_RNA) where: Base-Base interactions energy: -126.209 where: short stacking energy: -71.953 Base-Backbone interact. energy: 1.349 local terms energy: -122.157531 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: 8.388 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -227.390752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.390752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.390752 (E_RNA) where: Base-Base interactions energy: -83.441 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.437 local terms energy: -143.512730 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -840.687224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.687224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.687224 (E_RNA) where: Base-Base interactions energy: -579.134 where: short stacking energy: -252.922 Base-Backbone interact. energy: -2.074 local terms energy: -259.479338 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -870.142571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.142571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.142571 (E_RNA) where: Base-Base interactions energy: -589.419 where: short stacking energy: -256.546 Base-Backbone interact. energy: -0.769 local terms energy: -279.954350 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -751.212957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.212957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.212957 (E_RNA) where: Base-Base interactions energy: -501.797 where: short stacking energy: -211.818 Base-Backbone interact. energy: -1.185 local terms energy: -248.230439 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.050000 Total energy: -750.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.271016 (E_RNA) where: Base-Base interactions energy: -503.741 where: short stacking energy: -206.489 Base-Backbone interact. energy: -1.430 local terms energy: -245.100313 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -614.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.933526 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.645 local terms energy: -213.978867 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.150000 Total energy: -611.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763178 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.383 local terms energy: -215.404130 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.200000 Total energy: -512.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002565 (E_RNA) where: Base-Base interactions energy: -316.079 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.574 local terms energy: -195.349975 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -281.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.883055 (E_RNA) where: Base-Base interactions energy: -118.214 where: short stacking energy: -72.388 Base-Backbone interact. energy: -1.284 local terms energy: -162.384792 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -1.099 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -368.172308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.172308 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.522 local terms energy: -171.958289 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -228.521861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.521861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.521861 (E_RNA) where: Base-Base interactions energy: -80.928 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.686 local terms energy: -146.907977 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -4.932 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -868.941792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.941792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.941792 (E_RNA) where: Base-Base interactions energy: -603.358 where: short stacking energy: -252.414 Base-Backbone interact. energy: 0.323 local terms energy: -265.907155 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -838.748550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.748550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.748550 (E_RNA) where: Base-Base interactions energy: -558.284 where: short stacking energy: -240.187 Base-Backbone interact. energy: 0.316 local terms energy: -280.781136 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -789.375365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.375365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.375365 (E_RNA) where: Base-Base interactions energy: -536.939 where: short stacking energy: -229.209 Base-Backbone interact. energy: -1.467 local terms energy: -250.969080 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -752.367462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.367462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.367462 (E_RNA) where: Base-Base interactions energy: -508.663 where: short stacking energy: -213.020 Base-Backbone interact. energy: 0.076 local terms energy: -243.780711 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.803 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -644.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.231645 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.376 local terms energy: -220.481317 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.150000 Total energy: -615.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327018 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -166.751 Base-Backbone interact. energy: -1.319 local terms energy: -204.850569 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -527.708256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708256 (E_RNA) where: Base-Base interactions energy: -322.995 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.568 local terms energy: -204.144901 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -287.679015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679015 (E_RNA) where: Base-Base interactions energy: -130.645 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.532 local terms energy: -156.501509 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.300000 Total energy: -293.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.466163 (E_RNA) where: Base-Base interactions energy: -156.879 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.485 local terms energy: -136.102734 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: 6.379 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -211.592995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592995 (E_RNA) where: Base-Base interactions energy: -75.075 where: short stacking energy: -68.431 Base-Backbone interact. energy: 0.183 local terms energy: -136.700450 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -870.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.351559 (E_RNA) where: Base-Base interactions energy: -603.012 where: short stacking energy: -259.518 Base-Backbone interact. energy: -2.435 local terms energy: -264.904573 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -838.994895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.994895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.994895 (E_RNA) where: Base-Base interactions energy: -572.538 where: short stacking energy: -242.442 Base-Backbone interact. energy: -0.148 local terms energy: -266.308634 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -805.534027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.534027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.534027 (E_RNA) where: Base-Base interactions energy: -539.894 where: short stacking energy: -232.941 Base-Backbone interact. energy: -2.488 local terms energy: -263.151431 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.050000 Total energy: -677.867147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.867147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.867147 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -189.882 Base-Backbone interact. energy: -0.580 local terms energy: -238.874683 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.100000 Total energy: -655.072582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.072582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.072582 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -207.318 Base-Backbone interact. energy: -1.136 local terms energy: -236.459111 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.150000 Total energy: -618.717444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.717444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.717444 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -165.221 Base-Backbone interact. energy: 0.018 local terms energy: -226.280216 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.200000 Total energy: -568.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393240 (E_RNA) where: Base-Base interactions energy: -358.310 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.497 local terms energy: -209.586349 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.250000 Total energy: -338.581924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581924 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -89.720 Base-Backbone interact. energy: 2.516 local terms energy: -166.716941 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -243.819705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.819705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.819705 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -63.384 Base-Backbone interact. energy: 0.456 local terms energy: -144.613816 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -202.801271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.801271 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.108 local terms energy: -133.255831 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -858.376481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.376481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.376481 (E_RNA) where: Base-Base interactions energy: -585.117 where: short stacking energy: -259.544 Base-Backbone interact. energy: -0.858 local terms energy: -272.400796 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.950000 Total energy: -846.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.714274 (E_RNA) where: Base-Base interactions energy: -571.970 where: short stacking energy: -256.132 Base-Backbone interact. energy: -2.318 local terms energy: -272.426058 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.000000 Total energy: -796.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.775170 (E_RNA) where: Base-Base interactions energy: -536.043 where: short stacking energy: -237.629 Base-Backbone interact. energy: -2.430 local terms energy: -258.302952 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -684.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672884 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -212.569 Base-Backbone interact. energy: 4.913 local terms energy: -250.539948 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -67.386 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -621.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165520 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.560 local terms energy: -218.474376 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.150000 Total energy: -623.632377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.632377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.632377 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -193.442 Base-Backbone interact. energy: -1.305 local terms energy: -226.304964 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -560.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902070 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -166.323 Base-Backbone interact. energy: -1.250 local terms energy: -195.335313 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.250000 Total energy: -335.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.686506 (E_RNA) where: Base-Base interactions energy: -180.756 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.552 local terms energy: -154.379214 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -245.681157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.681157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.681157 (E_RNA) where: Base-Base interactions energy: -95.927 where: short stacking energy: -50.543 Base-Backbone interact. energy: -0.944 local terms energy: -148.810660 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: 12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -219.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.959915 (E_RNA) where: Base-Base interactions energy: -72.084 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.674 local terms energy: -147.201843 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -867.765001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.765001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.765001 (E_RNA) where: Base-Base interactions energy: -583.778 where: short stacking energy: -251.146 Base-Backbone interact. energy: -0.776 local terms energy: -283.211114 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -80.644 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 0.950000 Total energy: -832.181139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.181139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.181139 (E_RNA) where: Base-Base interactions energy: -574.019 where: short stacking energy: -245.394 Base-Backbone interact. energy: -2.872 local terms energy: -255.289929 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.000000 Total energy: -758.159409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.159409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.159409 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -224.140 Base-Backbone interact. energy: -0.021 local terms energy: -253.366309 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -64.120 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -658.756463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.756463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.756463 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -182.733 Base-Backbone interact. energy: -0.486 local terms energy: -232.857630 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -52.312 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -617.346432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.346432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.346432 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -177.759 Base-Backbone interact. energy: -1.370 local terms energy: -211.646247 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.150000 Total energy: -620.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099620 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -164.119 Base-Backbone interact. energy: 0.496 local terms energy: -220.182254 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.200000 Total energy: -548.780489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780489 (E_RNA) where: Base-Base interactions energy: -355.231 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.969 local terms energy: -192.580408 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.250000 Total energy: -348.084042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.084042 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -111.752 Base-Backbone interact. energy: 0.803 local terms energy: -143.141517 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -283.633342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.633342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.633342 (E_RNA) where: Base-Base interactions energy: -141.942 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.604 local terms energy: -141.087473 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -209.440673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.440673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.440673 (E_RNA) where: Base-Base interactions energy: -71.246 where: short stacking energy: -63.138 Base-Backbone interact. energy: -1.485 local terms energy: -136.710049 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -860.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.827980 (E_RNA) where: Base-Base interactions energy: -585.803 where: short stacking energy: -255.026 Base-Backbone interact. energy: -1.330 local terms energy: -273.695600 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -81.542 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -843.420329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.420329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.420329 (E_RNA) where: Base-Base interactions energy: -569.217 where: short stacking energy: -248.080 Base-Backbone interact. energy: -2.740 local terms energy: -271.462642 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.000000 Total energy: -771.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.901001 (E_RNA) where: Base-Base interactions energy: -507.106 where: short stacking energy: -211.231 Base-Backbone interact. energy: 0.885 local terms energy: -265.679124 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.050000 Total energy: -657.226214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.226214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.226214 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -203.880 Base-Backbone interact. energy: -0.666 local terms energy: -223.472701 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -637.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602178 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -182.142 Base-Backbone interact. energy: 0.058 local terms energy: -222.659446 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -599.192559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192559 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.728 local terms energy: -200.101505 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.200000 Total energy: -516.831305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.831305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831305 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.551 local terms energy: -182.310173 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.250000 Total energy: -383.530685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530685 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -104.071 Base-Backbone interact. energy: 1.480 local terms energy: -175.298634 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -230.747509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747509 (E_RNA) where: Base-Base interactions energy: -95.281 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.233 local terms energy: -135.234030 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -230.476343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.476343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.476343 (E_RNA) where: Base-Base interactions energy: -88.058 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.437 local terms energy: -141.982277 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: 2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -844.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.357857 (E_RNA) where: Base-Base interactions energy: -573.539 where: short stacking energy: -252.103 Base-Backbone interact. energy: -0.194 local terms energy: -270.624706 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -71.290 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -851.088183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.088183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.088183 (E_RNA) where: Base-Base interactions energy: -587.645 where: short stacking energy: -266.090 Base-Backbone interact. energy: -3.856 local terms energy: -259.587027 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.000000 Total energy: -769.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.838916 (E_RNA) where: Base-Base interactions energy: -521.320 where: short stacking energy: -235.885 Base-Backbone interact. energy: -1.659 local terms energy: -246.860149 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -670.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.615266 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.451 local terms energy: -235.500531 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -667.741035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.741035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.741035 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -185.937 Base-Backbone interact. energy: 0.436 local terms energy: -221.465249 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.150000 Total energy: -621.321429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.321429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.321429 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -190.075 Base-Backbone interact. energy: 0.156 local terms energy: -224.297978 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -589.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694942 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -167.780 Base-Backbone interact. energy: -1.132 local terms energy: -201.333266 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -395.210418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210418 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.839 local terms energy: -153.175964 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -14.966 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -243.628783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.628783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.628783 (E_RNA) where: Base-Base interactions energy: -104.827 where: short stacking energy: -83.998 Base-Backbone interact. energy: -1.060 local terms energy: -137.741367 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -218.110588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.110588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.110588 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.015 local terms energy: -149.177924 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -848.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.383737 (E_RNA) where: Base-Base interactions energy: -586.848 where: short stacking energy: -244.534 Base-Backbone interact. energy: -1.601 local terms energy: -259.934649 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -76.330 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -852.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.665210 (E_RNA) where: Base-Base interactions energy: -570.309 where: short stacking energy: -261.096 Base-Backbone interact. energy: -0.479 local terms energy: -281.877502 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -766.808424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.808424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.808424 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -217.752 Base-Backbone interact. energy: -1.583 local terms energy: -260.303702 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -684.360118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.360118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.360118 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.608 local terms energy: -245.441720 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.100000 Total energy: -674.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.998704 (E_RNA) where: Base-Base interactions energy: -443.013 where: short stacking energy: -196.074 Base-Backbone interact. energy: -1.198 local terms energy: -230.788278 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.150000 Total energy: -604.259147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259147 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -184.922 Base-Backbone interact. energy: -0.834 local terms energy: -210.924816 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -585.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156178 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -177.077 Base-Backbone interact. energy: -1.140 local terms energy: -212.025427 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -409.489458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.489458 (E_RNA) where: Base-Base interactions energy: -213.545 where: short stacking energy: -106.270 Base-Backbone interact. energy: -1.104 local terms energy: -194.840400 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -220.157004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157004 (E_RNA) where: Base-Base interactions energy: -68.971 where: short stacking energy: -59.672 Base-Backbone interact. energy: 0.283 local terms energy: -151.469484 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: 6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -215.302318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.302318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.302318 (E_RNA) where: Base-Base interactions energy: -74.135 where: short stacking energy: -66.245 Base-Backbone interact. energy: 0.034 local terms energy: -141.201184 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -856.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.523179 (E_RNA) where: Base-Base interactions energy: -584.535 where: short stacking energy: -248.434 Base-Backbone interact. energy: -1.209 local terms energy: -270.779435 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -849.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.504476 (E_RNA) where: Base-Base interactions energy: -582.142 where: short stacking energy: -246.779 Base-Backbone interact. energy: -0.580 local terms energy: -266.783110 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -749.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.923560 (E_RNA) where: Base-Base interactions energy: -488.280 where: short stacking energy: -212.482 Base-Backbone interact. energy: -0.818 local terms energy: -260.825988 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.050000 Total energy: -690.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.132681 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -172.163 Base-Backbone interact. energy: -2.792 local terms energy: -233.765396 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.100000 Total energy: -662.802578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.802578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.802578 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -203.134 Base-Backbone interact. energy: -0.181 local terms energy: -243.427281 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -62.888 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -587.590428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590428 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -154.097 Base-Backbone interact. energy: -1.146 local terms energy: -214.073999 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.200000 Total energy: -596.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257744 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -174.084 Base-Backbone interact. energy: -1.235 local terms energy: -204.036885 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -49.739 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -469.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230931 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -126.042 Base-Backbone interact. energy: -0.505 local terms energy: -198.803402 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.300000 Total energy: -225.720644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.720644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.720644 (E_RNA) where: Base-Base interactions energy: -74.665 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.529 local terms energy: -150.526385 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -228.975834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.975834 (E_RNA) where: Base-Base interactions energy: -67.448 where: short stacking energy: -48.378 Base-Backbone interact. energy: -0.791 local terms energy: -160.737304 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -869.502584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.502584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.502584 (E_RNA) where: Base-Base interactions energy: -605.202 where: short stacking energy: -248.462 Base-Backbone interact. energy: -2.186 local terms energy: -262.114694 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -854.119847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.119847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.119847 (E_RNA) where: Base-Base interactions energy: -579.304 where: short stacking energy: -259.654 Base-Backbone interact. energy: -0.382 local terms energy: -274.433302 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.000000 Total energy: -777.706219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.706219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.706219 (E_RNA) where: Base-Base interactions energy: -527.196 where: short stacking energy: -242.832 Base-Backbone interact. energy: -0.295 local terms energy: -250.215823 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.050000 Total energy: -657.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.411490 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -208.766 Base-Backbone interact. energy: 1.173 local terms energy: -221.072559 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -645.638860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.638860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.638860 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -190.266 Base-Backbone interact. energy: -1.024 local terms energy: -232.360726 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -56.292 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -632.730429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.730429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.730429 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -185.855 Base-Backbone interact. energy: -0.065 local terms energy: -223.905155 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -628.196598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.196598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.196598 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -176.483 Base-Backbone interact. energy: -1.417 local terms energy: -216.731067 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.250000 Total energy: -403.983372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.983372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.983372 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.939 local terms energy: -176.009488 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.300000 Total energy: -226.284502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.284502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284502 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.678 local terms energy: -143.282757 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: 1.193 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -218.457970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.457970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.457970 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.813 local terms energy: -134.339120 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -863.875337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.875337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.875337 (E_RNA) where: Base-Base interactions energy: -608.106 where: short stacking energy: -235.031 Base-Backbone interact. energy: -0.457 local terms energy: -255.312363 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -847.400421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.400421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.400421 (E_RNA) where: Base-Base interactions energy: -582.616 where: short stacking energy: -256.329 Base-Backbone interact. energy: -0.929 local terms energy: -263.855549 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.000000 Total energy: -760.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.234212 (E_RNA) where: Base-Base interactions energy: -519.969 where: short stacking energy: -249.578 Base-Backbone interact. energy: -0.261 local terms energy: -240.004738 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -685.510181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.510181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.510181 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -204.920 Base-Backbone interact. energy: -2.243 local terms energy: -240.002697 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -60.329 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -626.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.214856 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -171.892 Base-Backbone interact. energy: -1.039 local terms energy: -218.899270 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.150000 Total energy: -619.411094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.411094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.411094 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.678 local terms energy: -206.456912 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.200000 Total energy: -596.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549411 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.558 local terms energy: -204.162505 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279453 (E_RNA) where: Base-Base interactions energy: -312.268 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.881 local terms energy: -191.130269 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.666 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -245.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.327302 (E_RNA) where: Base-Base interactions energy: -104.311 where: short stacking energy: -63.164 Base-Backbone interact. energy: 1.344 local terms energy: -142.359664 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: 10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -240.154712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.154712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.154712 (E_RNA) where: Base-Base interactions energy: -85.924 where: short stacking energy: -59.668 Base-Backbone interact. energy: -1.637 local terms energy: -152.593295 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: 4.011 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -860.041046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.041046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.041046 (E_RNA) where: Base-Base interactions energy: -588.584 where: short stacking energy: -250.425 Base-Backbone interact. energy: 0.139 local terms energy: -271.595282 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -852.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.153755 (E_RNA) where: Base-Base interactions energy: -577.915 where: short stacking energy: -240.127 Base-Backbone interact. energy: -1.761 local terms energy: -272.477740 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.000000 Total energy: -738.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.275440 (E_RNA) where: Base-Base interactions energy: -486.135 where: short stacking energy: -207.029 Base-Backbone interact. energy: -2.618 local terms energy: -249.522284 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.050000 Total energy: -669.845439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.845439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.845439 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -207.932 Base-Backbone interact. energy: -0.517 local terms energy: -247.305870 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.100000 Total energy: -629.731868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.731868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.731868 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -184.588 Base-Backbone interact. energy: -1.869 local terms energy: -218.463172 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.150000 Total energy: -604.194981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194981 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -173.787 Base-Backbone interact. energy: 0.443 local terms energy: -211.900440 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.200000 Total energy: -607.577160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577160 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.959 local terms energy: -229.753110 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.250000 Total energy: -601.423091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423091 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -169.571 Base-Backbone interact. energy: 0.500 local terms energy: -203.372589 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.300000 Total energy: -265.915782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.915782 (E_RNA) where: Base-Base interactions energy: -114.960 where: short stacking energy: -71.967 Base-Backbone interact. energy: 0.184 local terms energy: -151.139694 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -211.387617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.387617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387617 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.104 local terms energy: -138.790248 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: 16.386 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -872.224528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.224528 (E_RNA) where: Base-Base interactions energy: -591.425 where: short stacking energy: -248.368 Base-Backbone interact. energy: -3.729 local terms energy: -277.070716 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -828.912092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.912092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.912092 (E_RNA) where: Base-Base interactions energy: -564.571 where: short stacking energy: -236.927 Base-Backbone interact. energy: -0.819 local terms energy: -263.521765 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -770.306500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.306500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.306500 (E_RNA) where: Base-Base interactions energy: -509.920 where: short stacking energy: -232.396 Base-Backbone interact. energy: -0.686 local terms energy: -259.700463 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.050000 Total energy: -677.639296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.639296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.639296 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -202.834 Base-Backbone interact. energy: -0.006 local terms energy: -244.971044 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.100000 Total energy: -644.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.575641 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -191.826 Base-Backbone interact. energy: -1.362 local terms energy: -236.274202 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -616.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.120453 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -171.933 Base-Backbone interact. energy: -1.404 local terms energy: -228.429578 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -586.985162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985162 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -175.815 Base-Backbone interact. energy: 1.069 local terms energy: -196.889179 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -39.713 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -554.012838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012838 (E_RNA) where: Base-Base interactions energy: -355.005 where: short stacking energy: -143.213 Base-Backbone interact. energy: -1.063 local terms energy: -197.944371 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.300000 Total energy: -265.640161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640161 (E_RNA) where: Base-Base interactions energy: -110.401 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.844 local terms energy: -154.395698 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -211.987178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987178 (E_RNA) where: Base-Base interactions energy: -77.529 where: short stacking energy: -57.096 Base-Backbone interact. energy: 6.462 local terms energy: -140.920814 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: 11.618 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -863.572177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.572177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.572177 (E_RNA) where: Base-Base interactions energy: -589.182 where: short stacking energy: -244.199 Base-Backbone interact. energy: -0.223 local terms energy: -274.166517 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -869.678876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.678876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.678876 (E_RNA) where: Base-Base interactions energy: -583.851 where: short stacking energy: -257.330 Base-Backbone interact. energy: -0.999 local terms energy: -284.828483 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.000000 Total energy: -773.845110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.845110 (E_RNA) where: Base-Base interactions energy: -537.281 where: short stacking energy: -238.642 Base-Backbone interact. energy: 1.935 local terms energy: -238.499109 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -667.059522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.059522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.059522 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -206.475 Base-Backbone interact. energy: -1.415 local terms energy: -241.534127 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.100000 Total energy: -641.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.235619 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -193.029 Base-Backbone interact. energy: -0.278 local terms energy: -233.132577 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.150000 Total energy: -608.702499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702499 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -188.489 Base-Backbone interact. energy: -0.201 local terms energy: -229.667424 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -592.825292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825292 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -181.635 Base-Backbone interact. energy: 1.008 local terms energy: -209.630791 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -583.623882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.623882 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.360 local terms energy: -203.406762 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -214.906439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.906439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.906439 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -64.854 Base-Backbone interact. energy: -1.003 local terms energy: -143.736995 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: 6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -228.649723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649723 (E_RNA) where: Base-Base interactions energy: -76.198 where: short stacking energy: -55.507 Base-Backbone interact. energy: 0.814 local terms energy: -153.265727 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: 11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -849.039117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.039117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.039117 (E_RNA) where: Base-Base interactions energy: -592.089 where: short stacking energy: -248.613 Base-Backbone interact. energy: 1.100 local terms energy: -258.049957 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -840.107532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.107532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.107532 (E_RNA) where: Base-Base interactions energy: -583.543 where: short stacking energy: -240.426 Base-Backbone interact. energy: -0.143 local terms energy: -256.421710 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.000000 Total energy: -766.921607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.921607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.921607 (E_RNA) where: Base-Base interactions energy: -535.156 where: short stacking energy: -210.526 Base-Backbone interact. energy: 2.549 local terms energy: -234.314919 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.050000 Total energy: -667.619658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.619658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.619658 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.301 local terms energy: -231.397729 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.100000 Total energy: -652.928810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.928810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928810 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -183.745 Base-Backbone interact. energy: 2.008 local terms energy: -228.597533 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -619.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.883927 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -183.573 Base-Backbone interact. energy: 0.161 local terms energy: -229.152769 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -589.349212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349212 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -163.281 Base-Backbone interact. energy: -1.053 local terms energy: -208.622425 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -498.665693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.665693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665693 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.887 local terms energy: -177.753731 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -226.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.380357 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -69.532 Base-Backbone interact. energy: 4.164 local terms energy: -146.098058 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -209.777302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.777302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.777302 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.909 local terms energy: -151.825276 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: 10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -868.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.882814 (E_RNA) where: Base-Base interactions energy: -588.572 where: short stacking energy: -247.134 Base-Backbone interact. energy: -0.550 local terms energy: -279.760546 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 0.950000 Total energy: -844.170421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.170421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.170421 (E_RNA) where: Base-Base interactions energy: -587.422 where: short stacking energy: -242.053 Base-Backbone interact. energy: -0.704 local terms energy: -256.044269 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -744.181719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.181719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.181719 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -192.641 Base-Backbone interact. energy: -3.142 local terms energy: -241.670504 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.050000 Total energy: -652.226470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.226470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.226470 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -176.829 Base-Backbone interact. energy: -2.020 local terms energy: -240.103236 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.100000 Total energy: -637.598544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.598544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.598544 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.449 local terms energy: -219.582501 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.150000 Total energy: -605.975194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975194 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -159.573 Base-Backbone interact. energy: 0.079 local terms energy: -223.133218 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.200000 Total energy: -584.184521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184521 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -170.035 Base-Backbone interact. energy: 1.523 local terms energy: -215.873510 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.250000 Total energy: -559.435860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435860 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -152.525 Base-Backbone interact. energy: 0.373 local terms energy: -188.913540 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -246.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.878537 (E_RNA) where: Base-Base interactions energy: -103.457 where: short stacking energy: -73.775 Base-Backbone interact. energy: -2.298 local terms energy: -141.124137 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: 2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -215.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.400738 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -63.146 Base-Backbone interact. energy: 1.752 local terms energy: -126.310319 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -874.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.665395 (E_RNA) where: Base-Base interactions energy: -597.742 where: short stacking energy: -270.416 Base-Backbone interact. energy: -0.485 local terms energy: -276.438152 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -76.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -842.329447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.329447 (E_RNA) where: Base-Base interactions energy: -570.395 where: short stacking energy: -253.087 Base-Backbone interact. energy: -0.963 local terms energy: -270.971718 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.000000 Total energy: -768.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.491637 (E_RNA) where: Base-Base interactions energy: -510.394 where: short stacking energy: -224.218 Base-Backbone interact. energy: 0.881 local terms energy: -258.978554 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -660.259602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.259602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.259602 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -183.481 Base-Backbone interact. energy: -2.818 local terms energy: -231.758397 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.100000 Total energy: -645.425771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.425771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.425771 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -173.264 Base-Backbone interact. energy: -1.820 local terms energy: -241.433402 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.150000 Total energy: -561.979041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979041 (E_RNA) where: Base-Base interactions energy: -346.496 where: short stacking energy: -160.165 Base-Backbone interact. energy: -1.122 local terms energy: -214.360830 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.732921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.732921 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -153.044 Base-Backbone interact. energy: 0.392 local terms energy: -198.475970 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.250000 Total energy: -556.259154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259154 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -163.739 Base-Backbone interact. energy: 1.611 local terms energy: -182.259905 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -232.558463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558463 (E_RNA) where: Base-Base interactions energy: -85.262 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.676 local terms energy: -146.620452 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -203.694051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.694051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694051 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -56.091 Base-Backbone interact. energy: 2.702 local terms energy: -134.168536 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: 11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -878.369964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.369964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.369964 (E_RNA) where: Base-Base interactions energy: -594.454 where: short stacking energy: -253.827 Base-Backbone interact. energy: -1.075 local terms energy: -282.841651 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -845.348377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.348377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.348377 (E_RNA) where: Base-Base interactions energy: -587.887 where: short stacking energy: -243.957 Base-Backbone interact. energy: -2.221 local terms energy: -255.239951 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -76.701 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.000000 Total energy: -772.989717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.989717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.989717 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -224.031 Base-Backbone interact. energy: -1.293 local terms energy: -249.777609 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.050000 Total energy: -686.623030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.623030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.623030 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -195.827 Base-Backbone interact. energy: -1.372 local terms energy: -230.701599 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -50.809 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -639.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.363775 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -196.874 Base-Backbone interact. energy: 0.659 local terms energy: -223.023250 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 1.150000 Total energy: -586.503010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503010 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -182.134 Base-Backbone interact. energy: 0.825 local terms energy: -210.858157 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -587.040091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040091 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -171.272 Base-Backbone interact. energy: -1.522 local terms energy: -192.668026 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -490.158058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158058 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -125.537 Base-Backbone interact. energy: 1.238 local terms energy: -172.276532 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -242.523247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.523247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.523247 (E_RNA) where: Base-Base interactions energy: -91.961 where: short stacking energy: -82.097 Base-Backbone interact. energy: -1.056 local terms energy: -149.506892 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -211.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253934 (E_RNA) where: Base-Base interactions energy: -69.876 where: short stacking energy: -66.856 Base-Backbone interact. energy: 0.477 local terms energy: -141.855649 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: 2.120 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -886.141231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.141231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.141231 (E_RNA) where: Base-Base interactions energy: -603.723 where: short stacking energy: -249.875 Base-Backbone interact. energy: -0.352 local terms energy: -282.066361 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 0.950000 Total energy: -838.958398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.958398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.958398 (E_RNA) where: Base-Base interactions energy: -564.803 where: short stacking energy: -243.368 Base-Backbone interact. energy: -1.133 local terms energy: -273.021923 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.000000 Total energy: -787.402940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.402940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.402940 (E_RNA) where: Base-Base interactions energy: -521.660 where: short stacking energy: -230.612 Base-Backbone interact. energy: -0.809 local terms energy: -264.934264 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -683.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.610847 (E_RNA) where: Base-Base interactions energy: -447.602 where: short stacking energy: -216.637 Base-Backbone interact. energy: 0.205 local terms energy: -236.213587 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -652.386774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.386774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.386774 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -188.687 Base-Backbone interact. energy: 0.786 local terms energy: -232.815941 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -624.139533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.139533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.139533 (E_RNA) where: Base-Base interactions energy: -398.549 where: short stacking energy: -186.718 Base-Backbone interact. energy: -2.369 local terms energy: -223.221760 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -579.246674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246674 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.721 local terms energy: -194.486287 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -504.068718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068718 (E_RNA) where: Base-Base interactions energy: -299.704 where: short stacking energy: -157.115 Base-Backbone interact. energy: -1.170 local terms energy: -203.194297 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.300000 Total energy: -237.212326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212326 (E_RNA) where: Base-Base interactions energy: -90.603 where: short stacking energy: -73.110 Base-Backbone interact. energy: -2.815 local terms energy: -143.793808 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -214.912774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.912774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.912774 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -57.059 Base-Backbone interact. energy: -1.137 local terms energy: -138.126086 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -869.527058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.527058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.527058 (E_RNA) where: Base-Base interactions energy: -588.320 where: short stacking energy: -262.556 Base-Backbone interact. energy: -0.268 local terms energy: -280.938945 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 0.950000 Total energy: -843.704110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.704110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.704110 (E_RNA) where: Base-Base interactions energy: -568.429 where: short stacking energy: -235.266 Base-Backbone interact. energy: -3.293 local terms energy: -271.982226 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.000000 Total energy: -779.653810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.653810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.653810 (E_RNA) where: Base-Base interactions energy: -507.157 where: short stacking energy: -233.025 Base-Backbone interact. energy: -1.641 local terms energy: -270.855501 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.050000 Total energy: -659.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.248601 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -200.026 Base-Backbone interact. energy: 0.493 local terms energy: -233.095734 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -57.890 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -659.932627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.932627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.932627 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -193.006 Base-Backbone interact. energy: -0.273 local terms energy: -230.968560 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -57.032 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -634.856679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.856679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.856679 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -198.358 Base-Backbone interact. energy: 2.954 local terms energy: -232.700796 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -598.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486785 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -167.124 Base-Backbone interact. energy: -1.201 local terms energy: -203.544832 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -481.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294396 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.373 local terms energy: -176.667763 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.300000 Total energy: -241.293791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.293791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.293791 (E_RNA) where: Base-Base interactions energy: -99.924 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.572 local terms energy: -140.798218 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -206.028229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028229 (E_RNA) where: Base-Base interactions energy: -68.023 where: short stacking energy: -65.835 Base-Backbone interact. energy: 0.036 local terms energy: -138.041187 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -882.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.351565 (E_RNA) where: Base-Base interactions energy: -606.032 where: short stacking energy: -273.094 Base-Backbone interact. energy: -0.613 local terms energy: -275.707146 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 0.950000 Total energy: -834.771650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.771650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.771650 (E_RNA) where: Base-Base interactions energy: -589.779 where: short stacking energy: -264.717 Base-Backbone interact. energy: -1.156 local terms energy: -243.836088 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.000000 Total energy: -746.206553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.206553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.206553 (E_RNA) where: Base-Base interactions energy: -501.608 where: short stacking energy: -200.811 Base-Backbone interact. energy: -1.763 local terms energy: -242.835449 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -680.936324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.936324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.936324 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.269 local terms energy: -238.780099 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -652.589006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.589006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.589006 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.423 local terms energy: -226.183142 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -617.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.363784 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -187.493 Base-Backbone interact. energy: 2.172 local terms energy: -216.699877 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -617.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.275239 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.380 local terms energy: -202.612737 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -58.098 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -436.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.748380 (E_RNA) where: Base-Base interactions energy: -249.511 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.471 local terms energy: -186.766967 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.300000 Total energy: -242.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778549 (E_RNA) where: Base-Base interactions energy: -99.251 where: short stacking energy: -81.810 Base-Backbone interact. energy: 0.735 local terms energy: -144.262943 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -220.682259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.682259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.682259 (E_RNA) where: Base-Base interactions energy: -72.797 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.230 local terms energy: -147.655333 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -874.506081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.506081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.506081 (E_RNA) where: Base-Base interactions energy: -584.160 where: short stacking energy: -247.381 Base-Backbone interact. energy: -0.604 local terms energy: -289.742297 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -821.651624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.651624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.651624 (E_RNA) where: Base-Base interactions energy: -546.402 where: short stacking energy: -238.466 Base-Backbone interact. energy: -1.601 local terms energy: -273.648483 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.000000 Total energy: -745.807448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.807448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.807448 (E_RNA) where: Base-Base interactions energy: -513.998 where: short stacking energy: -217.388 Base-Backbone interact. energy: -1.432 local terms energy: -230.376747 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -57.004 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -665.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.642740 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -211.613 Base-Backbone interact. energy: -0.634 local terms energy: -229.304084 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -645.240385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.240385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.240385 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -186.305 Base-Backbone interact. energy: 0.291 local terms energy: -228.179384 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.150000 Total energy: -625.502747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.502747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.502747 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -191.752 Base-Backbone interact. energy: -0.088 local terms energy: -223.113181 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -621.042843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.042843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042843 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.313 local terms energy: -213.138115 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -58.181 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -362.466321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.466321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.466321 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.474 local terms energy: -157.253672 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -227.909691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.909691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.909691 (E_RNA) where: Base-Base interactions energy: -86.333 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.519 local terms energy: -141.057615 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -222.385363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.385363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.385363 (E_RNA) where: Base-Base interactions energy: -88.852 where: short stacking energy: -66.677 Base-Backbone interact. energy: 1.373 local terms energy: -134.907021 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -865.549182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.549182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.549182 (E_RNA) where: Base-Base interactions energy: -599.389 where: short stacking energy: -250.135 Base-Backbone interact. energy: -0.468 local terms energy: -265.691672 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 0.950000 Total energy: -843.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.776869 (E_RNA) where: Base-Base interactions energy: -583.967 where: short stacking energy: -242.393 Base-Backbone interact. energy: -2.278 local terms energy: -257.531479 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.000000 Total energy: -755.693493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.693493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.693493 (E_RNA) where: Base-Base interactions energy: -510.551 where: short stacking energy: -193.787 Base-Backbone interact. energy: -0.861 local terms energy: -244.281842 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -704.411427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.411427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.411427 (E_RNA) where: Base-Base interactions energy: -481.838 where: short stacking energy: -202.520 Base-Backbone interact. energy: -1.031 local terms energy: -221.541789 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.100000 Total energy: -623.928516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.928516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.928516 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.313 local terms energy: -220.241931 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -646.211056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.211056 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -209.018 Base-Backbone interact. energy: -0.125 local terms energy: -206.551438 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.200000 Total energy: -602.990972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990972 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -184.354 Base-Backbone interact. energy: -2.269 local terms energy: -193.946735 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -373.760712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.760712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760712 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -86.620 Base-Backbone interact. energy: 0.864 local terms energy: -166.731521 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -10.542 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -232.633584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.633584 (E_RNA) where: Base-Base interactions energy: -74.810 where: short stacking energy: -60.206 Base-Backbone interact. energy: -1.234 local terms energy: -156.589453 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: 10.976 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -248.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021276 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -62.724 Base-Backbone interact. energy: -1.533 local terms energy: -157.627244 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -854.734875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.734875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.734875 (E_RNA) where: Base-Base interactions energy: -585.652 where: short stacking energy: -239.046 Base-Backbone interact. energy: -2.323 local terms energy: -266.760569 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -861.508591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.508591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.508591 (E_RNA) where: Base-Base interactions energy: -588.396 where: short stacking energy: -249.209 Base-Backbone interact. energy: -0.709 local terms energy: -272.403821 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.000000 Total energy: -750.944592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.944592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.944592 (E_RNA) where: Base-Base interactions energy: -484.107 where: short stacking energy: -217.016 Base-Backbone interact. energy: -0.176 local terms energy: -266.661552 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -741.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.919443 (E_RNA) where: Base-Base interactions energy: -511.481 where: short stacking energy: -221.904 Base-Backbone interact. energy: -2.682 local terms energy: -227.756634 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -683.067058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.067058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.067058 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -204.031 Base-Backbone interact. energy: 3.379 local terms energy: -232.496625 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.150000 Total energy: -644.686351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.686351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.686351 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -183.896 Base-Backbone interact. energy: -1.151 local terms energy: -236.175520 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -53.932 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -577.955735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.955735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955735 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.920 local terms energy: -213.686619 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -36.108 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -348.286394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.286394 (E_RNA) where: Base-Base interactions energy: -188.049 where: short stacking energy: -83.762 Base-Backbone interact. energy: -1.519 local terms energy: -158.718364 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -223.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529518 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -61.573 Base-Backbone interact. energy: -0.456 local terms energy: -155.167861 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -209.366407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.366407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366407 (E_RNA) where: Base-Base interactions energy: -77.777 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.186 local terms energy: -131.403816 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: 12.392 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -870.059210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.059210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.059210 (E_RNA) where: Base-Base interactions energy: -600.890 where: short stacking energy: -271.786 Base-Backbone interact. energy: -2.397 local terms energy: -266.772511 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -74.465 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -846.743728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.743728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.743728 (E_RNA) where: Base-Base interactions energy: -584.278 where: short stacking energy: -249.258 Base-Backbone interact. energy: -0.017 local terms energy: -262.449299 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -747.645283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.645283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.645283 (E_RNA) where: Base-Base interactions energy: -508.066 where: short stacking energy: -225.341 Base-Backbone interact. energy: -0.531 local terms energy: -239.048147 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.050000 Total energy: -720.525041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.525041 (E_RNA) where: Base-Base interactions energy: -488.673 where: short stacking energy: -207.784 Base-Backbone interact. energy: -1.257 local terms energy: -230.594250 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -58.262 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -683.854987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.854987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.854987 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -205.326 Base-Backbone interact. energy: -0.125 local terms energy: -243.197762 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -632.509719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.509719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.509719 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -196.676 Base-Backbone interact. energy: -1.421 local terms energy: -210.773281 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -606.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287419 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -179.295 Base-Backbone interact. energy: 2.343 local terms energy: -212.503089 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -414.104912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.104912 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -115.879 Base-Backbone interact. energy: 2.788 local terms energy: -158.547713 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -236.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.829353 (E_RNA) where: Base-Base interactions energy: -74.650 where: short stacking energy: -62.470 Base-Backbone interact. energy: -1.469 local terms energy: -160.709849 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -210.194955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194955 (E_RNA) where: Base-Base interactions energy: -71.030 where: short stacking energy: -60.519 Base-Backbone interact. energy: -1.735 local terms energy: -137.429552 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -858.447489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.447489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.447489 (E_RNA) where: Base-Base interactions energy: -583.842 where: short stacking energy: -250.408 Base-Backbone interact. energy: -0.749 local terms energy: -273.856700 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 0.950000 Total energy: -826.146237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.146237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.146237 (E_RNA) where: Base-Base interactions energy: -551.450 where: short stacking energy: -250.004 Base-Backbone interact. energy: 0.735 local terms energy: -275.430776 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.000000 Total energy: -736.193576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.193576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.193576 (E_RNA) where: Base-Base interactions energy: -503.738 where: short stacking energy: -219.943 Base-Backbone interact. energy: -0.238 local terms energy: -232.217516 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -60.223 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -729.183368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.183368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.183368 (E_RNA) where: Base-Base interactions energy: -493.118 where: short stacking energy: -212.486 Base-Backbone interact. energy: 0.892 local terms energy: -236.958318 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -674.149924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.149924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.149924 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -199.137 Base-Backbone interact. energy: -2.071 local terms energy: -242.164089 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.150000 Total energy: -663.560703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.560703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.560703 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.085 local terms energy: -238.004098 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.200000 Total energy: -661.930093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.930093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.930093 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -183.628 Base-Backbone interact. energy: -1.807 local terms energy: -222.590983 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -420.106601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.106601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.106601 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -126.778 Base-Backbone interact. energy: -3.564 local terms energy: -160.714655 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -236.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492640 (E_RNA) where: Base-Base interactions energy: -86.874 where: short stacking energy: -58.575 Base-Backbone interact. energy: -0.110 local terms energy: -149.507759 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -219.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.096726 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.358 local terms energy: -149.838337 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -869.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.042432 (E_RNA) where: Base-Base interactions energy: -580.729 where: short stacking energy: -255.422 Base-Backbone interact. energy: -0.469 local terms energy: -287.844668 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -839.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.918246 (E_RNA) where: Base-Base interactions energy: -585.243 where: short stacking energy: -249.543 Base-Backbone interact. energy: -2.575 local terms energy: -252.099527 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.000000 Total energy: -733.628073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.628073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.628073 (E_RNA) where: Base-Base interactions energy: -482.234 where: short stacking energy: -209.834 Base-Backbone interact. energy: -0.381 local terms energy: -251.013348 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -67.485 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -709.275732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.275732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.275732 (E_RNA) where: Base-Base interactions energy: -473.333 where: short stacking energy: -218.749 Base-Backbone interact. energy: -0.069 local terms energy: -235.873556 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -685.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.016171 (E_RNA) where: Base-Base interactions energy: -450.809 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.709 local terms energy: -233.498103 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -667.814805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.814805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.814805 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -199.684 Base-Backbone interact. energy: 1.505 local terms energy: -219.406228 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.200000 Total energy: -617.017793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.017793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.017793 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -155.453 Base-Backbone interact. energy: 0.088 local terms energy: -217.810138 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -407.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.540455 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -112.701 Base-Backbone interact. energy: -1.621 local terms energy: -155.297048 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -231.100731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.100731 (E_RNA) where: Base-Base interactions energy: -96.456 where: short stacking energy: -68.764 Base-Backbone interact. energy: 1.162 local terms energy: -135.806158 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: 2.948 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -223.210881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.210881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.210881 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -65.909 Base-Backbone interact. energy: 3.026 local terms energy: -153.997467 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: 9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -878.421779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.421779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.421779 (E_RNA) where: Base-Base interactions energy: -600.660 where: short stacking energy: -263.800 Base-Backbone interact. energy: -0.235 local terms energy: -277.527297 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -835.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.471648 (E_RNA) where: Base-Base interactions energy: -567.540 where: short stacking energy: -257.823 Base-Backbone interact. energy: -0.192 local terms energy: -267.739535 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -752.845842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.845842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.845842 (E_RNA) where: Base-Base interactions energy: -502.715 where: short stacking energy: -230.155 Base-Backbone interact. energy: 0.311 local terms energy: -250.441433 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.050000 Total energy: -738.014254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.014254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.014254 (E_RNA) where: Base-Base interactions energy: -508.952 where: short stacking energy: -215.930 Base-Backbone interact. energy: 0.318 local terms energy: -229.380220 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -673.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.996256 (E_RNA) where: Base-Base interactions energy: -452.848 where: short stacking energy: -191.543 Base-Backbone interact. energy: -0.210 local terms energy: -220.938894 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -687.821572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.821572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.821572 (E_RNA) where: Base-Base interactions energy: -454.507 where: short stacking energy: -205.879 Base-Backbone interact. energy: -0.492 local terms energy: -232.823159 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.200000 Total energy: -608.112805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112805 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -189.012 Base-Backbone interact. energy: -0.899 local terms energy: -226.857297 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -47.540 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -408.375014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.375014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375014 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.056 local terms energy: -176.683596 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -233.765575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.765575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.765575 (E_RNA) where: Base-Base interactions energy: -88.203 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.921 local terms energy: -144.641565 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: 4.381 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -240.285801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.285801 (E_RNA) where: Base-Base interactions energy: -92.195 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.208 local terms energy: -147.882853 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -889.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.859281 (E_RNA) where: Base-Base interactions energy: -602.489 where: short stacking energy: -255.048 Base-Backbone interact. energy: -0.226 local terms energy: -287.143823 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -858.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.710843 (E_RNA) where: Base-Base interactions energy: -574.021 where: short stacking energy: -246.924 Base-Backbone interact. energy: 0.172 local terms energy: -284.861284 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.000000 Total energy: -750.065386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.065386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.065386 (E_RNA) where: Base-Base interactions energy: -503.242 where: short stacking energy: -217.167 Base-Backbone interact. energy: -0.099 local terms energy: -246.725132 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -749.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.218004 (E_RNA) where: Base-Base interactions energy: -512.651 where: short stacking energy: -208.558 Base-Backbone interact. energy: -2.198 local terms energy: -234.369108 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -680.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.222638 (E_RNA) where: Base-Base interactions energy: -463.769 where: short stacking energy: -196.859 Base-Backbone interact. energy: 0.276 local terms energy: -216.729775 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -58.032 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -684.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.868553 (E_RNA) where: Base-Base interactions energy: -463.528 where: short stacking energy: -199.824 Base-Backbone interact. energy: -0.427 local terms energy: -220.913487 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -588.787492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787492 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -184.196 Base-Backbone interact. energy: 1.420 local terms energy: -207.829916 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -440.433696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.433696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.433696 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -127.471 Base-Backbone interact. energy: -1.862 local terms energy: -178.188046 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -219.308168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308168 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -66.728 Base-Backbone interact. energy: -0.253 local terms energy: -126.342071 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -211.535478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535478 (E_RNA) where: Base-Base interactions energy: -69.083 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.072 local terms energy: -142.380619 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: 9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -872.460543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.460543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.460543 (E_RNA) where: Base-Base interactions energy: -586.294 where: short stacking energy: -259.783 Base-Backbone interact. energy: 0.304 local terms energy: -286.470220 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 0.950000 Total energy: -846.273796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.273796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.273796 (E_RNA) where: Base-Base interactions energy: -580.731 where: short stacking energy: -234.508 Base-Backbone interact. energy: -1.637 local terms energy: -263.905739 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.000000 Total energy: -759.627671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.627671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.627671 (E_RNA) where: Base-Base interactions energy: -505.082 where: short stacking energy: -225.706 Base-Backbone interact. energy: 1.299 local terms energy: -255.844252 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.050000 Total energy: -749.902306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.902306 (E_RNA) where: Base-Base interactions energy: -505.474 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.738 local terms energy: -243.690780 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -710.769885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.769885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.769885 (E_RNA) where: Base-Base interactions energy: -466.477 where: short stacking energy: -200.477 Base-Backbone interact. energy: -0.425 local terms energy: -243.868337 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -58.636 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -631.988489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.988489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.988489 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -180.739 Base-Backbone interact. energy: -1.029 local terms energy: -230.311489 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -584.767737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767737 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -162.162 Base-Backbone interact. energy: -1.480 local terms energy: -207.854937 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -427.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.241037 (E_RNA) where: Base-Base interactions energy: -240.711 where: short stacking energy: -122.132 Base-Backbone interact. energy: 0.927 local terms energy: -187.457832 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -245.961879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.961879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.961879 (E_RNA) where: Base-Base interactions energy: -93.736 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.408 local terms energy: -151.818045 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -240.819960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.819960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819960 (E_RNA) where: Base-Base interactions energy: -109.120 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.730 local terms energy: -130.970389 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -866.035324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.035324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.035324 (E_RNA) where: Base-Base interactions energy: -588.620 where: short stacking energy: -253.560 Base-Backbone interact. energy: -0.167 local terms energy: -277.247956 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -81.674 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 0.950000 Total energy: -843.292911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.292911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.292911 (E_RNA) where: Base-Base interactions energy: -565.437 where: short stacking energy: -242.107 Base-Backbone interact. energy: -0.254 local terms energy: -277.601689 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.000000 Total energy: -745.666092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.666092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.666092 (E_RNA) where: Base-Base interactions energy: -493.282 where: short stacking energy: -206.316 Base-Backbone interact. energy: -0.946 local terms energy: -251.438160 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.050000 Total energy: -765.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.377967 (E_RNA) where: Base-Base interactions energy: -515.205 where: short stacking energy: -225.729 Base-Backbone interact. energy: -1.031 local terms energy: -249.141959 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -736.664454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.664454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.664454 (E_RNA) where: Base-Base interactions energy: -497.425 where: short stacking energy: -236.963 Base-Backbone interact. energy: 0.361 local terms energy: -239.601293 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.150000 Total energy: -605.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836099 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.987 local terms energy: -222.501292 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.200000 Total energy: -583.971368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971368 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.695 local terms energy: -200.607026 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -377.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.077047 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -114.680 Base-Backbone interact. energy: -2.563 local terms energy: -175.376129 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -280.370017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.370017 (E_RNA) where: Base-Base interactions energy: -131.857 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.798 local terms energy: -147.714808 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -220.182283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.182283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182283 (E_RNA) where: Base-Base interactions energy: -84.607 where: short stacking energy: -73.551 Base-Backbone interact. energy: 1.217 local terms energy: -136.791667 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: 12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -878.570398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.570398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.570398 (E_RNA) where: Base-Base interactions energy: -597.303 where: short stacking energy: -256.365 Base-Backbone interact. energy: -0.454 local terms energy: -280.813466 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -831.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.147742 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -253.612 Base-Backbone interact. energy: -1.158 local terms energy: -265.007901 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -73.290 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -785.258695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.258695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.258695 (E_RNA) where: Base-Base interactions energy: -523.727 where: short stacking energy: -235.057 Base-Backbone interact. energy: -0.780 local terms energy: -260.751433 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -716.283249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.283249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.283249 (E_RNA) where: Base-Base interactions energy: -461.693 where: short stacking energy: -202.513 Base-Backbone interact. energy: -0.957 local terms energy: -253.632853 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -735.009781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.009781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.009781 (E_RNA) where: Base-Base interactions energy: -490.063 where: short stacking energy: -219.300 Base-Backbone interact. energy: -0.332 local terms energy: -244.614555 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.150000 Total energy: -645.219746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.219746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219746 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -167.912 Base-Backbone interact. energy: 0.775 local terms energy: -211.455358 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.200000 Total energy: -598.367272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367272 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.772 local terms energy: -190.646552 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -408.516263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.516263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.516263 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.317 local terms energy: -183.987818 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -29.348 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -237.865661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.865661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.865661 (E_RNA) where: Base-Base interactions energy: -101.657 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.849 local terms energy: -135.359663 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: 8.130 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -222.661767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.661767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.661767 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -57.096 Base-Backbone interact. energy: -1.129 local terms energy: -141.260032 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -889.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601211 (E_RNA) where: Base-Base interactions energy: -602.349 where: short stacking energy: -257.941 Base-Backbone interact. energy: 0.223 local terms energy: -287.475404 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -778.833297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.833297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.833297 (E_RNA) where: Base-Base interactions energy: -537.948 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.651 local terms energy: -240.235096 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.000000 Total energy: -812.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.286040 (E_RNA) where: Base-Base interactions energy: -550.626 where: short stacking energy: -226.491 Base-Backbone interact. energy: 0.114 local terms energy: -261.773467 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -752.751689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.751689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.751689 (E_RNA) where: Base-Base interactions energy: -492.579 where: short stacking energy: -219.706 Base-Backbone interact. energy: 0.284 local terms energy: -260.456284 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -69.292 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -685.024767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.024767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.024767 (E_RNA) where: Base-Base interactions energy: -453.977 where: short stacking energy: -213.496 Base-Backbone interact. energy: 1.879 local terms energy: -232.926425 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -649.154950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.154950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.154950 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -178.109 Base-Backbone interact. energy: -0.628 local terms energy: -220.484121 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -553.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.562539 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -173.018 Base-Backbone interact. energy: 1.085 local terms energy: -195.196629 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -411.195061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.195061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.195061 (E_RNA) where: Base-Base interactions energy: -222.580 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.744 local terms energy: -187.871334 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -23.181 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -213.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403275 (E_RNA) where: Base-Base interactions energy: -74.924 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.705 local terms energy: -137.774853 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: 3.681 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -208.900091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.900091 (E_RNA) where: Base-Base interactions energy: -82.132 where: short stacking energy: -72.646 Base-Backbone interact. energy: 8.385 local terms energy: -135.153378 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -2.367 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -874.305305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.305305 (E_RNA) where: Base-Base interactions energy: -604.708 where: short stacking energy: -250.768 Base-Backbone interact. energy: -0.484 local terms energy: -269.113375 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -84.260 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 0.950000 Total energy: -785.488095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.488095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.488095 (E_RNA) where: Base-Base interactions energy: -515.430 where: short stacking energy: -229.656 Base-Backbone interact. energy: 0.285 local terms energy: -270.343060 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -74.739 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -831.154403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.154403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.154403 (E_RNA) where: Base-Base interactions energy: -563.649 where: short stacking energy: -255.035 Base-Backbone interact. energy: -1.750 local terms energy: -265.754992 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -68.149 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -743.466630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.466630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.466630 (E_RNA) where: Base-Base interactions energy: -488.284 where: short stacking energy: -224.184 Base-Backbone interact. energy: 0.171 local terms energy: -255.352811 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -69.982 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.100000 Total energy: -659.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669218 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -188.564 Base-Backbone interact. energy: -1.161 local terms energy: -236.868295 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -650.157570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.157570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.157570 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -188.816 Base-Backbone interact. energy: -0.694 local terms energy: -217.588395 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.200000 Total energy: -554.590382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590382 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.862 local terms energy: -188.788330 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.034 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -359.579339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579339 (E_RNA) where: Base-Base interactions energy: -182.635 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.372 local terms energy: -176.572806 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -216.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.407607 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.352 local terms energy: -148.618720 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: 7.869 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -265.767645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.767645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.767645 (E_RNA) where: Base-Base interactions energy: -112.367 where: short stacking energy: -82.612 Base-Backbone interact. energy: 0.338 local terms energy: -153.738202 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -876.662128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.662128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.662128 (E_RNA) where: Base-Base interactions energy: -587.963 where: short stacking energy: -264.465 Base-Backbone interact. energy: -1.065 local terms energy: -287.634630 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -86.650 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 0.950000 Total energy: -843.031419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.031419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.031419 (E_RNA) where: Base-Base interactions energy: -571.307 where: short stacking energy: -250.607 Base-Backbone interact. energy: -1.592 local terms energy: -270.132388 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.000000 Total energy: -761.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.018669 (E_RNA) where: Base-Base interactions energy: -516.880 where: short stacking energy: -204.914 Base-Backbone interact. energy: -0.270 local terms energy: -243.868409 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -756.129089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.129089 (E_RNA) where: Base-Base interactions energy: -503.485 where: short stacking energy: -235.100 Base-Backbone interact. energy: -0.370 local terms energy: -252.273882 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.100000 Total energy: -657.234403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.234403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.234403 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.055 local terms energy: -231.753419 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.150000 Total energy: -635.637397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.637397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.637397 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -190.609 Base-Backbone interact. energy: -1.935 local terms energy: -211.171938 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.200000 Total energy: -607.650774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650774 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -185.991 Base-Backbone interact. energy: -1.959 local terms energy: -220.714743 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -52.149 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -353.003192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.003192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.003192 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.863 local terms energy: -164.299683 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -252.298415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.298415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.298415 (E_RNA) where: Base-Base interactions energy: -98.527 where: short stacking energy: -64.344 Base-Backbone interact. energy: -0.545 local terms energy: -153.225947 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -244.435813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435813 (E_RNA) where: Base-Base interactions energy: -81.022 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.738 local terms energy: -162.675992 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -855.674510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.674510 (E_RNA) where: Base-Base interactions energy: -581.908 where: short stacking energy: -251.054 Base-Backbone interact. energy: -1.168 local terms energy: -272.598834 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -872.309184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.309184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.309184 (E_RNA) where: Base-Base interactions energy: -597.911 where: short stacking energy: -263.639 Base-Backbone interact. energy: -0.860 local terms energy: -273.538067 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -90.684 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -763.973329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.973329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.973329 (E_RNA) where: Base-Base interactions energy: -514.051 where: short stacking energy: -227.353 Base-Backbone interact. energy: -0.338 local terms energy: -249.584514 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -744.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.209238 (E_RNA) where: Base-Base interactions energy: -484.837 where: short stacking energy: -216.977 Base-Backbone interact. energy: -0.670 local terms energy: -258.701787 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -661.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.165305 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -197.219 Base-Backbone interact. energy: -0.558 local terms energy: -221.623910 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -611.326045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326045 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.690 local terms energy: -238.241060 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.200000 Total energy: -603.030906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030906 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -177.265 Base-Backbone interact. energy: 0.653 local terms energy: -233.145185 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -358.053664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.053664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053664 (E_RNA) where: Base-Base interactions energy: -193.542 where: short stacking energy: -100.532 Base-Backbone interact. energy: 1.120 local terms energy: -165.632045 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -259.118106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.118106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.118106 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -84.518 Base-Backbone interact. energy: -0.828 local terms energy: -167.173981 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -224.883792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.883792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883792 (E_RNA) where: Base-Base interactions energy: -78.545 where: short stacking energy: -61.917 Base-Backbone interact. energy: -1.818 local terms energy: -144.521026 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -863.558681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.558681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.558681 (E_RNA) where: Base-Base interactions energy: -601.491 where: short stacking energy: -248.716 Base-Backbone interact. energy: -0.706 local terms energy: -261.361163 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -851.931326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.931326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.931326 (E_RNA) where: Base-Base interactions energy: -592.687 where: short stacking energy: -250.783 Base-Backbone interact. energy: -0.069 local terms energy: -259.175565 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.000000 Total energy: -772.899428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.899428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.899428 (E_RNA) where: Base-Base interactions energy: -521.139 where: short stacking energy: -226.943 Base-Backbone interact. energy: -0.026 local terms energy: -251.734823 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -68.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -766.977610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.977610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.977610 (E_RNA) where: Base-Base interactions energy: -488.811 where: short stacking energy: -203.484 Base-Backbone interact. energy: -0.956 local terms energy: -277.210263 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -661.490755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.490755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.490755 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -186.209 Base-Backbone interact. energy: -1.500 local terms energy: -216.233641 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -53.750 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -630.149911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.149911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.149911 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -185.399 Base-Backbone interact. energy: 0.075 local terms energy: -219.074211 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.200000 Total energy: -601.006529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006529 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -187.484 Base-Backbone interact. energy: -0.713 local terms energy: -196.233351 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -243.606365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.606365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.606365 (E_RNA) where: Base-Base interactions energy: -94.338 where: short stacking energy: -81.863 Base-Backbone interact. energy: -0.802 local terms energy: -148.466028 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -339.514937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.514937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.514937 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -103.201 Base-Backbone interact. energy: 2.325 local terms energy: -141.757188 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -205.911235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.911235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911235 (E_RNA) where: Base-Base interactions energy: -82.203 where: short stacking energy: -70.600 Base-Backbone interact. energy: 1.676 local terms energy: -125.383726 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -851.687423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.687423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.687423 (E_RNA) where: Base-Base interactions energy: -576.540 where: short stacking energy: -251.946 Base-Backbone interact. energy: -2.734 local terms energy: -272.413002 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -75.559 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -848.487170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.487170 (E_RNA) where: Base-Base interactions energy: -583.857 where: short stacking energy: -255.673 Base-Backbone interact. energy: 1.988 local terms energy: -266.618913 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.000000 Total energy: -768.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.237962 (E_RNA) where: Base-Base interactions energy: -516.629 where: short stacking energy: -215.199 Base-Backbone interact. energy: -1.367 local terms energy: -250.242602 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -753.470737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.470737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.470737 (E_RNA) where: Base-Base interactions energy: -500.101 where: short stacking energy: -220.823 Base-Backbone interact. energy: 0.738 local terms energy: -254.107341 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -691.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.808043 (E_RNA) where: Base-Base interactions energy: -464.212 where: short stacking energy: -202.016 Base-Backbone interact. energy: 0.213 local terms energy: -227.809583 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -659.737592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.737592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.737592 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -199.918 Base-Backbone interact. energy: -1.929 local terms energy: -217.748526 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -606.586614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586614 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.078 local terms energy: -232.845732 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -276.227494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.227494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.227494 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -87.630 Base-Backbone interact. energy: -2.043 local terms energy: -151.010524 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -378.567086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.567086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.567086 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -112.574 Base-Backbone interact. energy: -1.728 local terms energy: -145.314431 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -11.666 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -219.281677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.281677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.281677 (E_RNA) where: Base-Base interactions energy: -88.222 where: short stacking energy: -63.279 Base-Backbone interact. energy: 2.006 local terms energy: -133.066414 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: 17.099 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -861.039033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.039033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.039033 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -250.430 Base-Backbone interact. energy: 1.340 local terms energy: -283.151670 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -875.394185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.394185 (E_RNA) where: Base-Base interactions energy: -601.628 where: short stacking energy: -246.634 Base-Backbone interact. energy: -0.481 local terms energy: -273.285116 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.000000 Total energy: -799.855738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.855738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.855738 (E_RNA) where: Base-Base interactions energy: -534.752 where: short stacking energy: -221.554 Base-Backbone interact. energy: -0.697 local terms energy: -264.406285 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -771.406703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.406703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.406703 (E_RNA) where: Base-Base interactions energy: -519.427 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.233 local terms energy: -251.746169 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -70.636 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -715.715320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.715320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.715320 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -218.699 Base-Backbone interact. energy: -0.704 local terms energy: -225.935821 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -716.444630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.444630 (E_RNA) where: Base-Base interactions energy: -482.068 where: short stacking energy: -225.162 Base-Backbone interact. energy: -0.563 local terms energy: -233.813840 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -568.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322499 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.768 local terms energy: -208.056447 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -376.190099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.190099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.190099 (E_RNA) where: Base-Base interactions energy: -222.022 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.765 local terms energy: -153.403089 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -257.847158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.847158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.847158 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -70.211 Base-Backbone interact. energy: -1.243 local terms energy: -128.039794 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: 5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -201.297427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.297427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.297427 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -58.945 Base-Backbone interact. energy: 0.347 local terms energy: -135.669581 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: 10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -891.617606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.617606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.617606 (E_RNA) where: Base-Base interactions energy: -609.036 where: short stacking energy: -267.700 Base-Backbone interact. energy: -0.259 local terms energy: -282.322733 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -837.873095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.873095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.873095 (E_RNA) where: Base-Base interactions energy: -564.061 where: short stacking energy: -240.187 Base-Backbone interact. energy: -2.093 local terms energy: -271.718884 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.000000 Total energy: -784.861953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.861953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.861953 (E_RNA) where: Base-Base interactions energy: -535.114 where: short stacking energy: -221.535 Base-Backbone interact. energy: 0.328 local terms energy: -250.076072 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -71.298 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -794.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.615018 (E_RNA) where: Base-Base interactions energy: -533.909 where: short stacking energy: -248.001 Base-Backbone interact. energy: -0.471 local terms energy: -260.234088 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.100000 Total energy: -723.345282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.345282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.345282 (E_RNA) where: Base-Base interactions energy: -492.841 where: short stacking energy: -223.901 Base-Backbone interact. energy: -0.677 local terms energy: -229.827268 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.150000 Total energy: -682.495959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.495959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.495959 (E_RNA) where: Base-Base interactions energy: -453.619 where: short stacking energy: -184.141 Base-Backbone interact. energy: -0.984 local terms energy: -227.892957 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.200000 Total energy: -601.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633214 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -190.677 Base-Backbone interact. energy: 0.317 local terms energy: -213.941868 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -454.157745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.157745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157745 (E_RNA) where: Base-Base interactions energy: -282.409 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.394 local terms energy: -171.354698 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.300000 Total energy: -238.992942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.992942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.992942 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.179 local terms energy: -149.030754 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -209.876688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876688 (E_RNA) where: Base-Base interactions energy: -76.026 where: short stacking energy: -66.951 Base-Backbone interact. energy: 4.146 local terms energy: -137.996685 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: 10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -878.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.638790 (E_RNA) where: Base-Base interactions energy: -607.808 where: short stacking energy: -265.526 Base-Backbone interact. energy: -0.344 local terms energy: -270.487084 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 0.950000 Total energy: -848.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.260634 (E_RNA) where: Base-Base interactions energy: -588.467 where: short stacking energy: -258.987 Base-Backbone interact. energy: -1.756 local terms energy: -258.037770 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -70.595 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -800.114631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.114631 (E_RNA) where: Base-Base interactions energy: -540.077 where: short stacking energy: -226.258 Base-Backbone interact. energy: -0.602 local terms energy: -259.435914 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.050000 Total energy: -782.089355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.089355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.089355 (E_RNA) where: Base-Base interactions energy: -546.009 where: short stacking energy: -227.204 Base-Backbone interact. energy: -1.134 local terms energy: -234.946074 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -777.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.133327 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -239.661 Base-Backbone interact. energy: -0.242 local terms energy: -256.551150 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.150000 Total energy: -671.691522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.691522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.691522 (E_RNA) where: Base-Base interactions energy: -455.484 where: short stacking energy: -196.767 Base-Backbone interact. energy: -0.766 local terms energy: -215.441978 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.200000 Total energy: -587.587375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587375 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.524 local terms energy: -200.774500 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -487.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462421 (E_RNA) where: Base-Base interactions energy: -297.043 where: short stacking energy: -141.226 Base-Backbone interact. energy: -1.236 local terms energy: -189.183094 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.300000 Total energy: -217.537159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537159 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -54.753 Base-Backbone interact. energy: -1.188 local terms energy: -118.262742 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 13.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -228.027448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.027448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.027448 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -76.433 Base-Backbone interact. energy: 0.225 local terms energy: -150.798986 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -874.334180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.334180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.334180 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -262.603 Base-Backbone interact. energy: -0.484 local terms energy: -272.354827 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 0.950000 Total energy: -842.953351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.953351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.953351 (E_RNA) where: Base-Base interactions energy: -583.647 where: short stacking energy: -249.984 Base-Backbone interact. energy: 0.964 local terms energy: -260.270045 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.000000 Total energy: -806.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.768882 (E_RNA) where: Base-Base interactions energy: -540.473 where: short stacking energy: -240.597 Base-Backbone interact. energy: -0.514 local terms energy: -265.782173 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -78.153 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -771.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.810390 (E_RNA) where: Base-Base interactions energy: -528.642 where: short stacking energy: -233.924 Base-Backbone interact. energy: -0.705 local terms energy: -242.462970 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -62.925 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -761.423910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.423910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.423910 (E_RNA) where: Base-Base interactions energy: -512.450 where: short stacking energy: -231.510 Base-Backbone interact. energy: -0.049 local terms energy: -248.924484 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -683.154441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.154441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.154441 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -191.514 Base-Backbone interact. energy: -1.338 local terms energy: -214.571373 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -589.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641329 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -172.719 Base-Backbone interact. energy: 0.109 local terms energy: -213.359619 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -462.116185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.116185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.116185 (E_RNA) where: Base-Base interactions energy: -292.097 where: short stacking energy: -131.442 Base-Backbone interact. energy: -1.088 local terms energy: -168.931437 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -224.873717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.873717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.873717 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -66.245 Base-Backbone interact. energy: 1.378 local terms energy: -141.169978 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -226.330585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.330585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.330585 (E_RNA) where: Base-Base interactions energy: -96.907 where: short stacking energy: -69.577 Base-Backbone interact. energy: 1.630 local terms energy: -131.053850 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: 7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -875.346582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.346582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.346582 (E_RNA) where: Base-Base interactions energy: -601.304 where: short stacking energy: -245.464 Base-Backbone interact. energy: -0.740 local terms energy: -273.303151 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 0.950000 Total energy: -838.384320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.384320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.384320 (E_RNA) where: Base-Base interactions energy: -567.371 where: short stacking energy: -240.355 Base-Backbone interact. energy: -2.146 local terms energy: -268.867758 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -803.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.948313 (E_RNA) where: Base-Base interactions energy: -550.901 where: short stacking energy: -237.978 Base-Backbone interact. energy: -0.410 local terms energy: -252.636809 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -70.595 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -772.024449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.024449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.024449 (E_RNA) where: Base-Base interactions energy: -532.845 where: short stacking energy: -237.935 Base-Backbone interact. energy: 2.027 local terms energy: -241.206585 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -751.726436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.726436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726436 (E_RNA) where: Base-Base interactions energy: -495.300 where: short stacking energy: -211.862 Base-Backbone interact. energy: -1.063 local terms energy: -255.363925 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.150000 Total energy: -677.524120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.524120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.524120 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.638 local terms energy: -228.612701 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -551.418188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418188 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.716 local terms energy: -206.942536 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -456.479994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.479994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.479994 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.403 local terms energy: -165.468683 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -233.013381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.013381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.013381 (E_RNA) where: Base-Base interactions energy: -70.757 where: short stacking energy: -65.323 Base-Backbone interact. energy: 0.789 local terms energy: -163.045291 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -250.724880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.724880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724880 (E_RNA) where: Base-Base interactions energy: -93.445 where: short stacking energy: -73.161 Base-Backbone interact. energy: -2.007 local terms energy: -155.273189 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -873.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.162920 (E_RNA) where: Base-Base interactions energy: -594.363 where: short stacking energy: -272.966 Base-Backbone interact. energy: -2.003 local terms energy: -276.797155 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -840.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.833307 (E_RNA) where: Base-Base interactions energy: -581.867 where: short stacking energy: -240.957 Base-Backbone interact. energy: 0.552 local terms energy: -259.518144 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.000000 Total energy: -805.526418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.526418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.526418 (E_RNA) where: Base-Base interactions energy: -555.372 where: short stacking energy: -233.237 Base-Backbone interact. energy: -0.109 local terms energy: -250.045271 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -778.560433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.560433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.560433 (E_RNA) where: Base-Base interactions energy: -534.559 where: short stacking energy: -217.929 Base-Backbone interact. energy: 0.166 local terms energy: -244.167067 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.100000 Total energy: -737.057725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.057725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.057725 (E_RNA) where: Base-Base interactions energy: -509.181 where: short stacking energy: -196.752 Base-Backbone interact. energy: -1.034 local terms energy: -226.843516 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -656.298282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.298282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.298282 (E_RNA) where: Base-Base interactions energy: -450.885 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.883 local terms energy: -204.529791 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -529.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.500737 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.171 local terms energy: -203.841885 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -445.388769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388769 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.484 local terms energy: -163.836370 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -214.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.663815 (E_RNA) where: Base-Base interactions energy: -62.271 where: short stacking energy: -49.396 Base-Backbone interact. energy: 0.537 local terms energy: -152.929853 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: 9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -220.927662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.927662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.927662 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -71.128 Base-Backbone interact. energy: 0.606 local terms energy: -136.898555 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -888.463661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.463661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.463661 (E_RNA) where: Base-Base interactions energy: -615.068 where: short stacking energy: -272.867 Base-Backbone interact. energy: -0.568 local terms energy: -272.827729 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 0.950000 Total energy: -825.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.278706 (E_RNA) where: Base-Base interactions energy: -547.242 where: short stacking energy: -237.253 Base-Backbone interact. energy: -1.232 local terms energy: -276.804797 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -822.955360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.955360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.955360 (E_RNA) where: Base-Base interactions energy: -560.603 where: short stacking energy: -237.934 Base-Backbone interact. energy: 3.337 local terms energy: -265.689345 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -800.261653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.261653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.261653 (E_RNA) where: Base-Base interactions energy: -547.120 where: short stacking energy: -233.949 Base-Backbone interact. energy: -0.278 local terms energy: -252.863196 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.100000 Total energy: -738.404653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.404653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.404653 (E_RNA) where: Base-Base interactions energy: -494.312 where: short stacking energy: -210.441 Base-Backbone interact. energy: -0.862 local terms energy: -243.230396 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.150000 Total energy: -643.290217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.290217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.290217 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -190.325 Base-Backbone interact. energy: 0.372 local terms energy: -233.523906 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.200000 Total energy: -556.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502193 (E_RNA) where: Base-Base interactions energy: -349.972 where: short stacking energy: -161.668 Base-Backbone interact. energy: 3.075 local terms energy: -209.605831 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -457.185044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.185044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185044 (E_RNA) where: Base-Base interactions energy: -280.716 where: short stacking energy: -136.335 Base-Backbone interact. energy: -1.076 local terms energy: -175.393634 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -40.771 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -233.576051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.576051 (E_RNA) where: Base-Base interactions energy: -83.677 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.875 local terms energy: -149.023974 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -248.826146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.826146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826146 (E_RNA) where: Base-Base interactions energy: -101.842 where: short stacking energy: -58.180 Base-Backbone interact. energy: 0.418 local terms energy: -147.401974 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -886.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.533509 (E_RNA) where: Base-Base interactions energy: -601.718 where: short stacking energy: -259.870 Base-Backbone interact. energy: -0.409 local terms energy: -284.406988 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -833.275605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.275605 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -236.531 Base-Backbone interact. energy: -1.977 local terms energy: -271.602377 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -829.875712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.875712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.875712 (E_RNA) where: Base-Base interactions energy: -565.572 where: short stacking energy: -231.439 Base-Backbone interact. energy: -1.449 local terms energy: -262.854618 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -821.453881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.453881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.453881 (E_RNA) where: Base-Base interactions energy: -552.444 where: short stacking energy: -244.265 Base-Backbone interact. energy: 0.369 local terms energy: -269.378684 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -77.029 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -739.697953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.697953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.697953 (E_RNA) where: Base-Base interactions energy: -496.495 where: short stacking energy: -218.736 Base-Backbone interact. energy: -0.068 local terms energy: -243.135543 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.150000 Total energy: -675.467516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.467516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.467516 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -216.038 Base-Backbone interact. energy: -0.471 local terms energy: -236.142292 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.200000 Total energy: -597.963852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963852 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.496 local terms energy: -225.943449 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -488.307284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.307284 (E_RNA) where: Base-Base interactions energy: -306.557 where: short stacking energy: -116.663 Base-Backbone interact. energy: -1.885 local terms energy: -179.864720 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -274.708886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708886 (E_RNA) where: Base-Base interactions energy: -125.576 where: short stacking energy: -73.867 Base-Backbone interact. energy: -1.699 local terms energy: -147.433941 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -216.803060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.803060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803060 (E_RNA) where: Base-Base interactions energy: -92.550 where: short stacking energy: -69.180 Base-Backbone interact. energy: 2.574 local terms energy: -126.827189 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -891.956141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.956141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.956141 (E_RNA) where: Base-Base interactions energy: -600.129 where: short stacking energy: -266.575 Base-Backbone interact. energy: -0.381 local terms energy: -291.446280 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -85.448 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 0.950000 Total energy: -842.606290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.606290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.606290 (E_RNA) where: Base-Base interactions energy: -567.368 where: short stacking energy: -247.760 Base-Backbone interact. energy: 0.807 local terms energy: -276.045207 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -75.239 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -824.062035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.062035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.062035 (E_RNA) where: Base-Base interactions energy: -561.053 where: short stacking energy: -211.433 Base-Backbone interact. energy: -0.113 local terms energy: -262.895979 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -784.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.576143 (E_RNA) where: Base-Base interactions energy: -520.339 where: short stacking energy: -238.897 Base-Backbone interact. energy: -1.518 local terms energy: -262.719641 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -741.559002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.559002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.559002 (E_RNA) where: Base-Base interactions energy: -486.242 where: short stacking energy: -210.642 Base-Backbone interact. energy: -0.061 local terms energy: -255.256331 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.150000 Total energy: -702.761874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.761874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.761874 (E_RNA) where: Base-Base interactions energy: -481.306 where: short stacking energy: -210.345 Base-Backbone interact. energy: -1.167 local terms energy: -220.289182 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -574.156532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.156532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156532 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.815 local terms energy: -192.538685 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -495.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058491 (E_RNA) where: Base-Base interactions energy: -322.560 where: short stacking energy: -132.867 Base-Backbone interact. energy: 2.853 local terms energy: -175.351326 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -218.990305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.990305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.990305 (E_RNA) where: Base-Base interactions energy: -52.055 where: short stacking energy: -40.673 Base-Backbone interact. energy: 0.624 local terms energy: -167.558859 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.422497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.422497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422497 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -33.607 Base-Backbone interact. energy: -1.718 local terms energy: -153.824251 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: 10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -885.118689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.118689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.118689 (E_RNA) where: Base-Base interactions energy: -609.064 where: short stacking energy: -265.340 Base-Backbone interact. energy: -0.845 local terms energy: -275.210499 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -83.425 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 0.950000 Total energy: -851.932671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.932671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.932671 (E_RNA) where: Base-Base interactions energy: -586.472 where: short stacking energy: -241.041 Base-Backbone interact. energy: -1.087 local terms energy: -264.374163 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -810.434833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.434833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.434833 (E_RNA) where: Base-Base interactions energy: -541.539 where: short stacking energy: -241.329 Base-Backbone interact. energy: -0.568 local terms energy: -268.328079 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -775.452654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.452654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.452654 (E_RNA) where: Base-Base interactions energy: -530.015 where: short stacking energy: -223.772 Base-Backbone interact. energy: 1.101 local terms energy: -246.539020 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -727.830546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.830546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.830546 (E_RNA) where: Base-Base interactions energy: -486.506 where: short stacking energy: -217.335 Base-Backbone interact. energy: -0.544 local terms energy: -240.780879 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -722.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184223 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -210.890 Base-Backbone interact. energy: -0.166 local terms energy: -226.529321 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -61.538 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -589.640482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640482 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.273 local terms energy: -213.759660 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -476.440017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440017 (E_RNA) where: Base-Base interactions energy: -292.202 where: short stacking energy: -121.324 Base-Backbone interact. energy: 4.101 local terms energy: -188.339877 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.300000 Total energy: -245.439734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.439734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.439734 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -64.141 Base-Backbone interact. energy: 0.859 local terms energy: -143.199667 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: 7.542 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -214.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.019734 (E_RNA) where: Base-Base interactions energy: -58.978 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.900 local terms energy: -154.141849 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: 9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -889.131867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.131867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.131867 (E_RNA) where: Base-Base interactions energy: -601.703 where: short stacking energy: -259.740 Base-Backbone interact. energy: -0.870 local terms energy: -286.559081 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 0.950000 Total energy: -865.962616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.962616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.962616 (E_RNA) where: Base-Base interactions energy: -590.356 where: short stacking energy: -249.970 Base-Backbone interact. energy: -1.787 local terms energy: -273.820285 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -819.348865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.348865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.348865 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -255.879 Base-Backbone interact. energy: 0.123 local terms energy: -256.920819 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -83.706 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.050000 Total energy: -773.108008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.108008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.108008 (E_RNA) where: Base-Base interactions energy: -520.295 where: short stacking energy: -227.113 Base-Backbone interact. energy: -0.542 local terms energy: -252.270675 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -700.189950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.189950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.189950 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -194.477 Base-Backbone interact. energy: -0.260 local terms energy: -244.935573 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.150000 Total energy: -705.201128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.201128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.201128 (E_RNA) where: Base-Base interactions energy: -467.780 where: short stacking energy: -204.810 Base-Backbone interact. energy: 1.002 local terms energy: -238.422951 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.200000 Total energy: -587.032662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032662 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.352 local terms energy: -224.378235 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -489.848137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.848137 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.969 local terms energy: -183.731361 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -265.893538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.893538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.893538 (E_RNA) where: Base-Base interactions energy: -140.224 where: short stacking energy: -69.697 Base-Backbone interact. energy: 7.104 local terms energy: -132.773204 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: 9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -214.007418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007418 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -56.665 Base-Backbone interact. energy: -1.123 local terms energy: -140.494044 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: 8.730 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -864.705060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.705060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.705060 (E_RNA) where: Base-Base interactions energy: -589.769 where: short stacking energy: -253.312 Base-Backbone interact. energy: -1.577 local terms energy: -273.359388 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -848.836400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.836400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.836400 (E_RNA) where: Base-Base interactions energy: -585.177 where: short stacking energy: -255.337 Base-Backbone interact. energy: -0.377 local terms energy: -263.282319 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -75.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -832.228317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.228317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.228317 (E_RNA) where: Base-Base interactions energy: -559.995 where: short stacking energy: -254.291 Base-Backbone interact. energy: -0.796 local terms energy: -271.437115 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -793.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.157476 (E_RNA) where: Base-Base interactions energy: -532.038 where: short stacking energy: -230.843 Base-Backbone interact. energy: -1.183 local terms energy: -259.936753 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -725.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124626 (E_RNA) where: Base-Base interactions energy: -491.586 where: short stacking energy: -207.162 Base-Backbone interact. energy: 1.386 local terms energy: -234.925067 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.150000 Total energy: -692.132232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.132232 (E_RNA) where: Base-Base interactions energy: -464.101 where: short stacking energy: -217.741 Base-Backbone interact. energy: 0.613 local terms energy: -228.644134 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -570.100300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100300 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -163.602 Base-Backbone interact. energy: -1.339 local terms energy: -194.663732 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -500.935929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935929 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.514 local terms energy: -194.692355 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -30.738 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -279.587481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.587481 (E_RNA) where: Base-Base interactions energy: -134.924 where: short stacking energy: -70.522 Base-Backbone interact. energy: 0.106 local terms energy: -144.769476 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -215.420942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.420942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420942 (E_RNA) where: Base-Base interactions energy: -81.036 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.615 local terms energy: -133.770062 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: 10.983 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -863.882993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.882993 (E_RNA) where: Base-Base interactions energy: -591.413 where: short stacking energy: -244.381 Base-Backbone interact. energy: -2.110 local terms energy: -270.359879 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -879.346992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.346992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.346992 (E_RNA) where: Base-Base interactions energy: -597.588 where: short stacking energy: -267.935 Base-Backbone interact. energy: -1.464 local terms energy: -280.295534 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -821.728018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.728018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.728018 (E_RNA) where: Base-Base interactions energy: -543.738 where: short stacking energy: -240.521 Base-Backbone interact. energy: 0.454 local terms energy: -278.443559 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -76.674 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.050000 Total energy: -781.968660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.968660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.968660 (E_RNA) where: Base-Base interactions energy: -529.858 where: short stacking energy: -218.974 Base-Backbone interact. energy: -1.098 local terms energy: -251.012570 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -727.093542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.093542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.093542 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -192.798 Base-Backbone interact. energy: 1.307 local terms energy: -242.548781 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -692.870355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.870355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.870355 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -185.190 Base-Backbone interact. energy: -0.117 local terms energy: -221.339270 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -548.801951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801951 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -158.927 Base-Backbone interact. energy: 1.763 local terms energy: -185.461017 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142872 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.921 local terms energy: -192.413962 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.300000 Total energy: -259.521485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.521485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521485 (E_RNA) where: Base-Base interactions energy: -122.389 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.930 local terms energy: -136.201988 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -219.874594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.874594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.874594 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -49.840 Base-Backbone interact. energy: -1.932 local terms energy: -150.309932 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -852.116418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.116418 (E_RNA) where: Base-Base interactions energy: -574.183 where: short stacking energy: -245.083 Base-Backbone interact. energy: -3.238 local terms energy: -274.695300 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -858.916242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.916242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.916242 (E_RNA) where: Base-Base interactions energy: -586.076 where: short stacking energy: -247.881 Base-Backbone interact. energy: -1.046 local terms energy: -271.794128 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -828.065854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.065854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.065854 (E_RNA) where: Base-Base interactions energy: -578.637 where: short stacking energy: -245.077 Base-Backbone interact. energy: -0.191 local terms energy: -249.238035 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.050000 Total energy: -774.950911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.950911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.950911 (E_RNA) where: Base-Base interactions energy: -515.113 where: short stacking energy: -231.680 Base-Backbone interact. energy: -1.748 local terms energy: -258.089430 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -744.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065830 (E_RNA) where: Base-Base interactions energy: -506.480 where: short stacking energy: -217.205 Base-Backbone interact. energy: -0.116 local terms energy: -237.469811 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.150000 Total energy: -722.238252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238252 (E_RNA) where: Base-Base interactions energy: -494.073 where: short stacking energy: -211.227 Base-Backbone interact. energy: 0.382 local terms energy: -228.547600 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.200000 Total energy: -582.596685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596685 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.606 local terms energy: -215.533760 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -42.708 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -502.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848934 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -146.145 Base-Backbone interact. energy: 0.669 local terms energy: -181.998218 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -240.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.937989 (E_RNA) where: Base-Base interactions energy: -109.523 where: short stacking energy: -84.015 Base-Backbone interact. energy: 0.707 local terms energy: -132.121816 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -219.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799597 (E_RNA) where: Base-Base interactions energy: -87.622 where: short stacking energy: -65.310 Base-Backbone interact. energy: 0.432 local terms energy: -132.609906 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -1.465 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -852.595150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.595150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.595150 (E_RNA) where: Base-Base interactions energy: -591.151 where: short stacking energy: -257.849 Base-Backbone interact. energy: 0.723 local terms energy: -262.166807 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -870.896989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.896989 (E_RNA) where: Base-Base interactions energy: -596.536 where: short stacking energy: -269.521 Base-Backbone interact. energy: 1.317 local terms energy: -275.677801 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -843.722816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.722816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722816 (E_RNA) where: Base-Base interactions energy: -578.046 where: short stacking energy: -249.375 Base-Backbone interact. energy: -0.856 local terms energy: -264.821085 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.050000 Total energy: -753.551908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.551908 (E_RNA) where: Base-Base interactions energy: -512.453 where: short stacking energy: -224.501 Base-Backbone interact. energy: -2.191 local terms energy: -238.908301 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -760.199507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.199507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.199507 (E_RNA) where: Base-Base interactions energy: -500.573 where: short stacking energy: -234.108 Base-Backbone interact. energy: -1.404 local terms energy: -258.223102 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.150000 Total energy: -697.401782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.401782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.401782 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -197.089 Base-Backbone interact. energy: -0.510 local terms energy: -231.362102 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -598.973897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973897 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -189.971 Base-Backbone interact. energy: -0.501 local terms energy: -192.098979 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -507.899231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.899231 (E_RNA) where: Base-Base interactions energy: -325.261 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.350 local terms energy: -182.288356 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.034 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -285.809116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.809116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.809116 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.451 local terms energy: -150.162772 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -233.395092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.395092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.395092 (E_RNA) where: Base-Base interactions energy: -93.522 where: short stacking energy: -61.682 Base-Backbone interact. energy: 2.578 local terms energy: -142.451994 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: 5.281 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -854.562197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.562197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.562197 (E_RNA) where: Base-Base interactions energy: -577.637 where: short stacking energy: -246.438 Base-Backbone interact. energy: -2.633 local terms energy: -274.292133 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -855.074180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.074180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.074180 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -263.514 Base-Backbone interact. energy: -0.148 local terms energy: -257.643272 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -79.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -837.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.751694 (E_RNA) where: Base-Base interactions energy: -566.934 where: short stacking energy: -245.005 Base-Backbone interact. energy: -0.178 local terms energy: -270.639607 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -79.757 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -765.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.944622 (E_RNA) where: Base-Base interactions energy: -532.736 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.024 local terms energy: -233.184166 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -65.224 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -766.294925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.294925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.294925 (E_RNA) where: Base-Base interactions energy: -514.337 where: short stacking energy: -225.417 Base-Backbone interact. energy: -1.643 local terms energy: -250.315431 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -673.085461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.085461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.085461 (E_RNA) where: Base-Base interactions energy: -458.322 where: short stacking energy: -201.085 Base-Backbone interact. energy: 0.933 local terms energy: -215.696236 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.200000 Total energy: -502.370673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370673 (E_RNA) where: Base-Base interactions energy: -313.880 where: short stacking energy: -154.484 Base-Backbone interact. energy: -2.231 local terms energy: -186.259903 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.250000 Total energy: -557.613531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613531 (E_RNA) where: Base-Base interactions energy: -351.290 where: short stacking energy: -155.622 Base-Backbone interact. energy: -1.064 local terms energy: -205.259389 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -217.910559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910559 (E_RNA) where: Base-Base interactions energy: -71.896 where: short stacking energy: -58.455 Base-Backbone interact. energy: -1.355 local terms energy: -144.659876 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -249.834287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.834287 (E_RNA) where: Base-Base interactions energy: -116.135 where: short stacking energy: -59.651 Base-Backbone interact. energy: -0.388 local terms energy: -133.312088 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: 10.040 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -866.345646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.345646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.345646 (E_RNA) where: Base-Base interactions energy: -594.669 where: short stacking energy: -254.570 Base-Backbone interact. energy: 1.187 local terms energy: -272.864181 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -862.931949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.931949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.931949 (E_RNA) where: Base-Base interactions energy: -583.176 where: short stacking energy: -255.169 Base-Backbone interact. energy: -0.621 local terms energy: -279.135634 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -824.930150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.930150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.930150 (E_RNA) where: Base-Base interactions energy: -546.756 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.020 local terms energy: -278.154333 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.050000 Total energy: -786.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.595897 (E_RNA) where: Base-Base interactions energy: -527.076 where: short stacking energy: -237.343 Base-Backbone interact. energy: -0.976 local terms energy: -258.543882 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.100000 Total energy: -763.218987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.218987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.218987 (E_RNA) where: Base-Base interactions energy: -513.692 where: short stacking energy: -209.878 Base-Backbone interact. energy: -0.124 local terms energy: -249.402827 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.150000 Total energy: -700.264932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.264932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.264932 (E_RNA) where: Base-Base interactions energy: -480.116 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.707 local terms energy: -219.442269 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.200000 Total energy: -520.922395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922395 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -137.762 Base-Backbone interact. energy: -1.961 local terms energy: -185.828136 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.250000 Total energy: -560.814146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814146 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.931 local terms energy: -189.080495 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.300000 Total energy: -249.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.819440 (E_RNA) where: Base-Base interactions energy: -115.851 where: short stacking energy: -80.963 Base-Backbone interact. energy: 0.538 local terms energy: -134.506234 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: 2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -227.449127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.449127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449127 (E_RNA) where: Base-Base interactions energy: -77.339 where: short stacking energy: -49.308 Base-Backbone interact. energy: -1.617 local terms energy: -148.493993 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: 9.892 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -884.271553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.271553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.271553 (E_RNA) where: Base-Base interactions energy: -608.513 where: short stacking energy: -264.542 Base-Backbone interact. energy: -0.402 local terms energy: -275.356395 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -79.728 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -871.578989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.578989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.578989 (E_RNA) where: Base-Base interactions energy: -591.199 where: short stacking energy: -262.403 Base-Backbone interact. energy: -0.096 local terms energy: -280.284591 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -778.601977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.601977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.601977 (E_RNA) where: Base-Base interactions energy: -524.548 where: short stacking energy: -215.707 Base-Backbone interact. energy: -1.010 local terms energy: -253.043500 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -67.014 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -808.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.824882 (E_RNA) where: Base-Base interactions energy: -558.266 where: short stacking energy: -237.579 Base-Backbone interact. energy: -0.331 local terms energy: -250.227333 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.100000 Total energy: -775.533595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.533595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.533595 (E_RNA) where: Base-Base interactions energy: -532.673 where: short stacking energy: -233.964 Base-Backbone interact. energy: -0.615 local terms energy: -242.245611 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.150000 Total energy: -728.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.322864 (E_RNA) where: Base-Base interactions energy: -483.357 where: short stacking energy: -216.265 Base-Backbone interact. energy: -0.507 local terms energy: -244.458319 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -572.413525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.413525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413525 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -161.690 Base-Backbone interact. energy: 0.445 local terms energy: -187.865925 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -551.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062218 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -140.775 Base-Backbone interact. energy: 1.915 local terms energy: -208.403637 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -244.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.654891 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -69.490 Base-Backbone interact. energy: -1.324 local terms energy: -137.153666 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -209.003434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.003434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.003434 (E_RNA) where: Base-Base interactions energy: -88.477 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.392 local terms energy: -120.134020 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: 8.267 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -864.674546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.674546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.674546 (E_RNA) where: Base-Base interactions energy: -584.388 where: short stacking energy: -243.288 Base-Backbone interact. energy: -2.369 local terms energy: -277.917545 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -848.864140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.864140 (E_RNA) where: Base-Base interactions energy: -569.862 where: short stacking energy: -248.422 Base-Backbone interact. energy: -1.569 local terms energy: -277.433304 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.000000 Total energy: -792.159026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.159026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.159026 (E_RNA) where: Base-Base interactions energy: -538.424 where: short stacking energy: -227.981 Base-Backbone interact. energy: 1.334 local terms energy: -255.068904 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.050000 Total energy: -800.952187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.952187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.952187 (E_RNA) where: Base-Base interactions energy: -544.371 where: short stacking energy: -230.198 Base-Backbone interact. energy: -0.711 local terms energy: -255.870601 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -76.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -788.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.231960 (E_RNA) where: Base-Base interactions energy: -562.623 where: short stacking energy: -231.398 Base-Backbone interact. energy: -0.642 local terms energy: -224.966684 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.150000 Total energy: -707.187468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.187468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.187468 (E_RNA) where: Base-Base interactions energy: -462.342 where: short stacking energy: -201.766 Base-Backbone interact. energy: -0.573 local terms energy: -244.272305 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.200000 Total energy: -591.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917639 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -157.212 Base-Backbone interact. energy: -1.385 local terms energy: -209.347809 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.250000 Total energy: -533.019692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019692 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.478 local terms energy: -193.059117 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -230.162206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.162206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.162206 (E_RNA) where: Base-Base interactions energy: -87.686 where: short stacking energy: -62.275 Base-Backbone interact. energy: -0.284 local terms energy: -142.192231 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -207.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.497842 (E_RNA) where: Base-Base interactions energy: -87.369 where: short stacking energy: -59.934 Base-Backbone interact. energy: 0.189 local terms energy: -120.317935 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -878.509609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.509609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.509609 (E_RNA) where: Base-Base interactions energy: -599.510 where: short stacking energy: -265.716 Base-Backbone interact. energy: -0.139 local terms energy: -278.860844 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 0.950000 Total energy: -860.057111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.057111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.057111 (E_RNA) where: Base-Base interactions energy: -601.360 where: short stacking energy: -260.588 Base-Backbone interact. energy: -2.518 local terms energy: -256.178843 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.000000 Total energy: -799.913897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.913897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.913897 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -246.729 Base-Backbone interact. energy: -1.064 local terms energy: -257.377316 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.050000 Total energy: -759.660826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.660826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.660826 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -222.540 Base-Backbone interact. energy: -0.272 local terms energy: -246.824469 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -795.179321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.179321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.179321 (E_RNA) where: Base-Base interactions energy: -554.425 where: short stacking energy: -227.068 Base-Backbone interact. energy: 0.599 local terms energy: -241.353683 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -690.814883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.814883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.814883 (E_RNA) where: Base-Base interactions energy: -476.423 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.152 local terms energy: -214.239751 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.200000 Total energy: -604.792761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792761 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -158.084 Base-Backbone interact. energy: 2.263 local terms energy: -211.997240 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -45.290 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -614.036862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.036862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036862 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.643 local terms energy: -208.662463 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -54.367 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -241.761016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.761016 (E_RNA) where: Base-Base interactions energy: -103.547 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.457 local terms energy: -137.756790 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -231.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.404200 (E_RNA) where: Base-Base interactions energy: -82.951 where: short stacking energy: -49.266 Base-Backbone interact. energy: -0.882 local terms energy: -147.570823 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -4.994 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -884.883518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.883518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.883518 (E_RNA) where: Base-Base interactions energy: -610.199 where: short stacking energy: -271.348 Base-Backbone interact. energy: -0.743 local terms energy: -273.941564 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 0.950000 Total energy: -838.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.699694 (E_RNA) where: Base-Base interactions energy: -569.721 where: short stacking energy: -241.375 Base-Backbone interact. energy: 1.412 local terms energy: -270.390259 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -72.078 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -795.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.375004 (E_RNA) where: Base-Base interactions energy: -533.783 where: short stacking energy: -229.971 Base-Backbone interact. energy: -2.385 local terms energy: -259.207537 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -828.077782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.077782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.077782 (E_RNA) where: Base-Base interactions energy: -575.914 where: short stacking energy: -239.238 Base-Backbone interact. energy: -0.235 local terms energy: -251.928423 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -69.223 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -765.324684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.324684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.324684 (E_RNA) where: Base-Base interactions energy: -528.032 where: short stacking energy: -225.061 Base-Backbone interact. energy: -0.670 local terms energy: -236.622883 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.150000 Total energy: -711.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.870004 (E_RNA) where: Base-Base interactions energy: -467.770 where: short stacking energy: -190.893 Base-Backbone interact. energy: -0.436 local terms energy: -243.663426 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -605.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455552 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -164.466 Base-Backbone interact. energy: -1.147 local terms energy: -209.143093 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -526.353026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353026 (E_RNA) where: Base-Base interactions energy: -336.017 where: short stacking energy: -137.671 Base-Backbone interact. energy: 0.110 local terms energy: -190.445656 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.300000 Total energy: -247.847811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.847811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.847811 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.465 local terms energy: -134.362944 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -218.954721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.954721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.954721 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -70.797 Base-Backbone interact. energy: -1.312 local terms energy: -125.373180 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -867.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.463362 (E_RNA) where: Base-Base interactions energy: -601.074 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.291 local terms energy: -265.098307 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -872.915501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.915501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.915501 (E_RNA) where: Base-Base interactions energy: -593.907 where: short stacking energy: -247.001 Base-Backbone interact. energy: -0.142 local terms energy: -278.866463 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -846.336813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.336813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.336813 (E_RNA) where: Base-Base interactions energy: -591.581 where: short stacking energy: -255.307 Base-Backbone interact. energy: 0.480 local terms energy: -255.236751 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.050000 Total energy: -785.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.498148 (E_RNA) where: Base-Base interactions energy: -522.891 where: short stacking energy: -236.644 Base-Backbone interact. energy: 1.161 local terms energy: -263.768486 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -753.557740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.557740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.557740 (E_RNA) where: Base-Base interactions energy: -519.432 where: short stacking energy: -224.303 Base-Backbone interact. energy: -0.483 local terms energy: -233.642818 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.150000 Total energy: -712.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.888100 (E_RNA) where: Base-Base interactions energy: -486.522 where: short stacking energy: -213.561 Base-Backbone interact. energy: -1.292 local terms energy: -225.074179 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.200000 Total energy: -602.110700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110700 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -175.411 Base-Backbone interact. energy: -1.158 local terms energy: -201.062411 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.250000 Total energy: -501.093350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093350 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -139.594 Base-Backbone interact. energy: 1.048 local terms energy: -200.425249 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.300000 Total energy: -247.093551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.093551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.093551 (E_RNA) where: Base-Base interactions energy: -118.276 where: short stacking energy: -68.688 Base-Backbone interact. energy: -3.070 local terms energy: -125.747153 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -200.398373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.398373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.398373 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -53.429 Base-Backbone interact. energy: 0.123 local terms energy: -130.147296 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: 9.216 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -873.314201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.314201 (E_RNA) where: Base-Base interactions energy: -584.932 where: short stacking energy: -249.362 Base-Backbone interact. energy: -2.955 local terms energy: -285.427230 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -77.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -846.020911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.020911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.020911 (E_RNA) where: Base-Base interactions energy: -574.158 where: short stacking energy: -252.243 Base-Backbone interact. energy: -0.079 local terms energy: -271.783875 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -855.579735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.579735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.579735 (E_RNA) where: Base-Base interactions energy: -591.140 where: short stacking energy: -261.308 Base-Backbone interact. energy: -0.643 local terms energy: -263.797502 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -789.224692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.224692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.224692 (E_RNA) where: Base-Base interactions energy: -545.000 where: short stacking energy: -229.839 Base-Backbone interact. energy: -0.198 local terms energy: -244.026842 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.100000 Total energy: -764.670973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.670973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670973 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -226.862 Base-Backbone interact. energy: -0.876 local terms energy: -250.070423 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.150000 Total energy: -695.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.565205 (E_RNA) where: Base-Base interactions energy: -453.641 where: short stacking energy: -190.277 Base-Backbone interact. energy: -0.612 local terms energy: -241.312387 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.200000 Total energy: -605.861855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861855 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.164 local terms energy: -200.130031 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -41.281 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -445.505851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.505851 (E_RNA) where: Base-Base interactions energy: -251.348 where: short stacking energy: -123.052 Base-Backbone interact. energy: -2.166 local terms energy: -191.991897 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.300000 Total energy: -234.727271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.727271 (E_RNA) where: Base-Base interactions energy: -90.376 where: short stacking energy: -85.144 Base-Backbone interact. energy: 1.415 local terms energy: -145.766853 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: 6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -225.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.454116 (E_RNA) where: Base-Base interactions energy: -87.047 where: short stacking energy: -59.688 Base-Backbone interact. energy: -2.681 local terms energy: -135.726267 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: 7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -864.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.641803 (E_RNA) where: Base-Base interactions energy: -576.644 where: short stacking energy: -246.346 Base-Backbone interact. energy: 0.160 local terms energy: -288.157853 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 0.950000 Total energy: -858.982886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.982886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.982886 (E_RNA) where: Base-Base interactions energy: -579.724 where: short stacking energy: -256.136 Base-Backbone interact. energy: -1.164 local terms energy: -278.094757 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -871.975851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.975851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.975851 (E_RNA) where: Base-Base interactions energy: -594.898 where: short stacking energy: -243.870 Base-Backbone interact. energy: -2.028 local terms energy: -275.050406 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -74.673 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -797.178848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.178848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.178848 (E_RNA) where: Base-Base interactions energy: -543.227 where: short stacking energy: -243.313 Base-Backbone interact. energy: -1.880 local terms energy: -252.072183 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -75.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -760.929537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.929537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.929537 (E_RNA) where: Base-Base interactions energy: -514.470 where: short stacking energy: -231.817 Base-Backbone interact. energy: -0.510 local terms energy: -245.949441 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.150000 Total energy: -699.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.602438 (E_RNA) where: Base-Base interactions energy: -471.465 where: short stacking energy: -195.477 Base-Backbone interact. energy: -0.492 local terms energy: -227.646133 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -56.224 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -606.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014750 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -168.668 Base-Backbone interact. energy: -3.650 local terms energy: -195.405661 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.250000 Total energy: -472.246418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.246418 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.864 local terms energy: -193.613279 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.300000 Total energy: -228.276746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.276746 (E_RNA) where: Base-Base interactions energy: -85.370 where: short stacking energy: -78.009 Base-Backbone interact. energy: -1.648 local terms energy: -141.258824 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -4.698 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -212.668536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.668536 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -55.664 Base-Backbone interact. energy: 1.270 local terms energy: -141.374973 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -866.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.076353 (E_RNA) where: Base-Base interactions energy: -599.791 where: short stacking energy: -254.776 Base-Backbone interact. energy: -0.110 local terms energy: -266.174683 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -897.582154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.582154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.582154 (E_RNA) where: Base-Base interactions energy: -629.623 where: short stacking energy: -263.887 Base-Backbone interact. energy: -0.982 local terms energy: -266.977361 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -82.298 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -831.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.525145 (E_RNA) where: Base-Base interactions energy: -573.670 where: short stacking energy: -243.314 Base-Backbone interact. energy: -2.123 local terms energy: -255.732407 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -71.314 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.050000 Total energy: -808.585668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.585668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.585668 (E_RNA) where: Base-Base interactions energy: -534.788 where: short stacking energy: -250.193 Base-Backbone interact. energy: -1.869 local terms energy: -271.928658 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -78.329 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -779.017690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.017690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.017690 (E_RNA) where: Base-Base interactions energy: -523.453 where: short stacking energy: -232.582 Base-Backbone interact. energy: -0.030 local terms energy: -255.535269 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.150000 Total energy: -685.002385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.002385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.002385 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -187.151 Base-Backbone interact. energy: 0.086 local terms energy: -221.379618 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.200000 Total energy: -606.285511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285511 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.368 local terms energy: -223.727505 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.250000 Total energy: -429.107953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.107953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.107953 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -129.517 Base-Backbone interact. energy: 0.632 local terms energy: -168.865000 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.300000 Total energy: -245.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.518842 (E_RNA) where: Base-Base interactions energy: -105.447 where: short stacking energy: -68.144 Base-Backbone interact. energy: -1.498 local terms energy: -138.573382 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: 7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -209.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.792252 (E_RNA) where: Base-Base interactions energy: -74.168 where: short stacking energy: -56.146 Base-Backbone interact. energy: -0.173 local terms energy: -135.450364 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: 13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -904.191577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.191577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.191577 (E_RNA) where: Base-Base interactions energy: -620.619 where: short stacking energy: -271.968 Base-Backbone interact. energy: -0.713 local terms energy: -282.859596 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -83.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -849.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.055841 (E_RNA) where: Base-Base interactions energy: -567.711 where: short stacking energy: -249.669 Base-Backbone interact. energy: 0.923 local terms energy: -282.267437 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.000000 Total energy: -829.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.520462 (E_RNA) where: Base-Base interactions energy: -568.239 where: short stacking energy: -239.849 Base-Backbone interact. energy: -0.481 local terms energy: -260.801010 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.050000 Total energy: -803.651540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.651540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.651540 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -241.030 Base-Backbone interact. energy: -0.771 local terms energy: -251.156435 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -749.322972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.322972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.322972 (E_RNA) where: Base-Base interactions energy: -498.522 where: short stacking energy: -210.253 Base-Backbone interact. energy: -1.687 local terms energy: -249.113397 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.150000 Total energy: -697.162386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.162386 (E_RNA) where: Base-Base interactions energy: -480.410 where: short stacking energy: -205.694 Base-Backbone interact. energy: -0.343 local terms energy: -216.409562 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -616.990979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.990979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.990979 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.883 local terms energy: -216.333151 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -449.558137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558137 (E_RNA) where: Base-Base interactions energy: -292.119 where: short stacking energy: -125.798 Base-Backbone interact. energy: 0.222 local terms energy: -157.660286 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -225.179578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.179578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179578 (E_RNA) where: Base-Base interactions energy: -77.592 where: short stacking energy: -54.393 Base-Backbone interact. energy: -2.530 local terms energy: -145.058107 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -266.270490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.270490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.270490 (E_RNA) where: Base-Base interactions energy: -92.601 where: short stacking energy: -85.308 Base-Backbone interact. energy: 0.685 local terms energy: -174.354451 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -935.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.132321 (E_RNA) where: Base-Base interactions energy: -641.501 where: short stacking energy: -264.808 Base-Backbone interact. energy: -0.370 local terms energy: -293.261218 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -84.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -851.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.198065 (E_RNA) where: Base-Base interactions energy: -582.999 where: short stacking energy: -241.473 Base-Backbone interact. energy: -1.046 local terms energy: -267.153010 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.000000 Total energy: -815.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.916770 (E_RNA) where: Base-Base interactions energy: -554.291 where: short stacking energy: -233.651 Base-Backbone interact. energy: -2.851 local terms energy: -258.774673 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.050000 Total energy: -803.149331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.149331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.149331 (E_RNA) where: Base-Base interactions energy: -544.117 where: short stacking energy: -230.892 Base-Backbone interact. energy: -1.673 local terms energy: -257.359304 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.100000 Total energy: -767.244542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.244542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.244542 (E_RNA) where: Base-Base interactions energy: -499.553 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.117 local terms energy: -267.574618 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -674.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.113737 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -209.432 Base-Backbone interact. energy: 3.085 local terms energy: -232.941356 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -625.670975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.670975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.670975 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.333 local terms energy: -208.684222 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.250000 Total energy: -406.910675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.910675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.910675 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -116.215 Base-Backbone interact. energy: -1.186 local terms energy: -152.771307 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -250.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695539 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -52.476 Base-Backbone interact. energy: -2.474 local terms energy: -154.179376 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: 5.464 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -224.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176423 (E_RNA) where: Base-Base interactions energy: -88.215 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.394 local terms energy: -135.567441 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 6.656 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -916.879024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.879024 (E_RNA) where: Base-Base interactions energy: -636.536 where: short stacking energy: -266.710 Base-Backbone interact. energy: -1.183 local terms energy: -279.159862 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -842.762375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.762375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.762375 (E_RNA) where: Base-Base interactions energy: -583.685 where: short stacking energy: -246.771 Base-Backbone interact. energy: -0.243 local terms energy: -258.835105 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.000000 Total energy: -809.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.897773 (E_RNA) where: Base-Base interactions energy: -565.127 where: short stacking energy: -238.255 Base-Backbone interact. energy: -0.929 local terms energy: -243.842309 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -72.447 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -808.511532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.511532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.511532 (E_RNA) where: Base-Base interactions energy: -552.161 where: short stacking energy: -238.992 Base-Backbone interact. energy: 4.611 local terms energy: -260.961739 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.100000 Total energy: -764.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.264485 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.280 local terms energy: -250.556015 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.150000 Total energy: -680.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.782037 (E_RNA) where: Base-Base interactions energy: -469.629 where: short stacking energy: -198.657 Base-Backbone interact. energy: -1.113 local terms energy: -210.039920 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.200000 Total energy: -597.872140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872140 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.751 local terms energy: -212.086464 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.250000 Total energy: -450.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.163422 (E_RNA) where: Base-Base interactions energy: -265.001 where: short stacking energy: -121.419 Base-Backbone interact. energy: -1.173 local terms energy: -183.989281 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -244.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.300400 (E_RNA) where: Base-Base interactions energy: -118.761 where: short stacking energy: -54.695 Base-Backbone interact. energy: 0.732 local terms energy: -126.271547 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 17.063 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -213.089109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.089109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.089109 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -48.008 Base-Backbone interact. energy: -1.251 local terms energy: -137.707283 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: 5.809 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -927.688183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.688183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.688183 (E_RNA) where: Base-Base interactions energy: -625.445 where: short stacking energy: -274.669 Base-Backbone interact. energy: -0.237 local terms energy: -302.005749 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -869.306788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.306788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.306788 (E_RNA) where: Base-Base interactions energy: -586.788 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.087 local terms energy: -282.431294 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -83.326 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.000000 Total energy: -821.224980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.224980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.224980 (E_RNA) where: Base-Base interactions energy: -547.395 where: short stacking energy: -245.895 Base-Backbone interact. energy: -1.382 local terms energy: -272.448648 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -815.041714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.041714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.041714 (E_RNA) where: Base-Base interactions energy: -566.823 where: short stacking energy: -238.871 Base-Backbone interact. energy: 0.320 local terms energy: -248.539370 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -79.485 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -754.847691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.847691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.847691 (E_RNA) where: Base-Base interactions energy: -510.618 where: short stacking energy: -226.143 Base-Backbone interact. energy: -1.210 local terms energy: -243.019606 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.150000 Total energy: -728.207917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.207917 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -197.817 Base-Backbone interact. energy: -1.026 local terms energy: -246.412178 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -591.240020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240020 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -174.034 Base-Backbone interact. energy: 0.143 local terms energy: -212.662264 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.250000 Total energy: -495.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643603 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.865 local terms energy: -179.795517 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -258.417675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.417675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.417675 (E_RNA) where: Base-Base interactions energy: -113.934 where: short stacking energy: -71.557 Base-Backbone interact. energy: 3.015 local terms energy: -147.498538 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: 5.283 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -250.078132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.078132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.078132 (E_RNA) where: Base-Base interactions energy: -99.004 where: short stacking energy: -52.882 Base-Backbone interact. energy: 0.754 local terms energy: -151.828164 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: 9.816 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -910.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.660749 (E_RNA) where: Base-Base interactions energy: -630.754 where: short stacking energy: -278.126 Base-Backbone interact. energy: -0.221 local terms energy: -279.685607 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -86.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -858.688796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.688796 (E_RNA) where: Base-Base interactions energy: -586.694 where: short stacking energy: -257.829 Base-Backbone interact. energy: -0.437 local terms energy: -271.557077 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.000000 Total energy: -824.314866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.314866 (E_RNA) where: Base-Base interactions energy: -561.620 where: short stacking energy: -242.315 Base-Backbone interact. energy: 2.151 local terms energy: -264.846111 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.050000 Total energy: -837.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.876572 (E_RNA) where: Base-Base interactions energy: -578.855 where: short stacking energy: -252.641 Base-Backbone interact. energy: -3.678 local terms energy: -255.343915 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.100000 Total energy: -748.457982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.457982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.457982 (E_RNA) where: Base-Base interactions energy: -511.815 where: short stacking energy: -227.501 Base-Backbone interact. energy: 2.938 local terms energy: -239.581305 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -702.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902558 (E_RNA) where: Base-Base interactions energy: -480.594 where: short stacking energy: -200.286 Base-Backbone interact. energy: 1.525 local terms energy: -223.832781 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.200000 Total energy: -546.406509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406509 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.705 local terms energy: -189.960564 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -576.616293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616293 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -170.355 Base-Backbone interact. energy: 1.231 local terms energy: -181.407579 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -268.799471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799471 (E_RNA) where: Base-Base interactions energy: -112.260 where: short stacking energy: -82.782 Base-Backbone interact. energy: -1.340 local terms energy: -155.199049 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -214.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.628534 (E_RNA) where: Base-Base interactions energy: -76.248 where: short stacking energy: -51.566 Base-Backbone interact. energy: -1.027 local terms energy: -137.353982 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -911.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.124817 (E_RNA) where: Base-Base interactions energy: -616.775 where: short stacking energy: -271.428 Base-Backbone interact. energy: -0.117 local terms energy: -294.232737 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -862.248350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.248350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.248350 (E_RNA) where: Base-Base interactions energy: -596.917 where: short stacking energy: -262.951 Base-Backbone interact. energy: 0.243 local terms energy: -265.574745 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.000000 Total energy: -814.069798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.069798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.069798 (E_RNA) where: Base-Base interactions energy: -552.373 where: short stacking energy: -232.433 Base-Backbone interact. energy: 1.312 local terms energy: -263.009026 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.050000 Total energy: -798.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.018754 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -245.801 Base-Backbone interact. energy: -0.433 local terms energy: -247.786013 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.100000 Total energy: -756.666260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.666260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.666260 (E_RNA) where: Base-Base interactions energy: -507.874 where: short stacking energy: -209.491 Base-Backbone interact. energy: 0.552 local terms energy: -249.344061 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.150000 Total energy: -683.972280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.972280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.972280 (E_RNA) where: Base-Base interactions energy: -468.243 where: short stacking energy: -200.371 Base-Backbone interact. energy: 0.301 local terms energy: -216.030637 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.200000 Total energy: -528.161846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161846 (E_RNA) where: Base-Base interactions energy: -329.507 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.331 local terms energy: -198.323385 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -562.912993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912993 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.461 local terms energy: -200.959807 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -272.077645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.077645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.077645 (E_RNA) where: Base-Base interactions energy: -132.179 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.736 local terms energy: -139.162649 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -212.210026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.210026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.210026 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -44.717 Base-Backbone interact. energy: -0.045 local terms energy: -150.298686 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: 14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -905.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.668920 (E_RNA) where: Base-Base interactions energy: -619.695 where: short stacking energy: -269.030 Base-Backbone interact. energy: -1.259 local terms energy: -284.715187 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -85.202 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -881.304023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.304023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.304023 (E_RNA) where: Base-Base interactions energy: -594.726 where: short stacking energy: -264.897 Base-Backbone interact. energy: 0.029 local terms energy: -286.607021 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.000000 Total energy: -829.402683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.402683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.402683 (E_RNA) where: Base-Base interactions energy: -565.243 where: short stacking energy: -232.794 Base-Backbone interact. energy: -1.380 local terms energy: -262.779600 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -71.397 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -805.227581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.227581 (E_RNA) where: Base-Base interactions energy: -559.754 where: short stacking energy: -250.880 Base-Backbone interact. energy: -1.747 local terms energy: -243.726259 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.100000 Total energy: -790.836309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.836309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.836309 (E_RNA) where: Base-Base interactions energy: -538.719 where: short stacking energy: -220.129 Base-Backbone interact. energy: -1.580 local terms energy: -250.537233 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -74.214 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.150000 Total energy: -722.790986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.790986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.790986 (E_RNA) where: Base-Base interactions energy: -491.959 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.785 local terms energy: -230.046865 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.200000 Total energy: -593.426789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426789 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -188.296 Base-Backbone interact. energy: 1.470 local terms energy: -210.593853 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.250000 Total energy: -503.236858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.236858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236858 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.344 local terms energy: -182.936594 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -240.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.536195 (E_RNA) where: Base-Base interactions energy: -105.372 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.620 local terms energy: -134.544504 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: 10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -222.262154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.262154 (E_RNA) where: Base-Base interactions energy: -84.835 where: short stacking energy: -60.630 Base-Backbone interact. energy: 2.051 local terms energy: -139.477871 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: 4.975 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -902.703700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.703700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.703700 (E_RNA) where: Base-Base interactions energy: -616.538 where: short stacking energy: -272.041 Base-Backbone interact. energy: 0.717 local terms energy: -286.882592 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 0.950000 Total energy: -838.165948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.165948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.165948 (E_RNA) where: Base-Base interactions energy: -563.669 where: short stacking energy: -252.922 Base-Backbone interact. energy: -1.144 local terms energy: -273.352348 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -858.293380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.293380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.293380 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -247.804 Base-Backbone interact. energy: 0.590 local terms energy: -275.806656 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -812.009709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.009709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.009709 (E_RNA) where: Base-Base interactions energy: -559.182 where: short stacking energy: -236.551 Base-Backbone interact. energy: 2.617 local terms energy: -255.443995 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -72.234 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -791.486433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.486433 (E_RNA) where: Base-Base interactions energy: -543.318 where: short stacking energy: -225.475 Base-Backbone interact. energy: -0.463 local terms energy: -247.705273 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.150000 Total energy: -697.420187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.420187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.420187 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.756 local terms energy: -223.611629 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -660.312151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.312151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.312151 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -203.717 Base-Backbone interact. energy: -0.560 local terms energy: -211.113651 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.250000 Total energy: -501.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438274 (E_RNA) where: Base-Base interactions energy: -302.429 where: short stacking energy: -140.630 Base-Backbone interact. energy: 0.083 local terms energy: -199.092538 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -240.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.316071 (E_RNA) where: Base-Base interactions energy: -107.881 where: short stacking energy: -49.535 Base-Backbone interact. energy: 1.989 local terms energy: -134.424266 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: 14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -213.011548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011548 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -57.838 Base-Backbone interact. energy: -0.114 local terms energy: -119.814053 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -1.459 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -900.785087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.785087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.785087 (E_RNA) where: Base-Base interactions energy: -617.141 where: short stacking energy: -262.254 Base-Backbone interact. energy: -0.677 local terms energy: -282.967087 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -84.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -858.691229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.691229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.691229 (E_RNA) where: Base-Base interactions energy: -580.209 where: short stacking energy: -244.961 Base-Backbone interact. energy: 0.078 local terms energy: -278.559388 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -847.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.073973 (E_RNA) where: Base-Base interactions energy: -573.280 where: short stacking energy: -253.105 Base-Backbone interact. energy: -0.416 local terms energy: -273.378396 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -84.989 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.050000 Total energy: -808.839554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.839554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.839554 (E_RNA) where: Base-Base interactions energy: -553.174 where: short stacking energy: -241.355 Base-Backbone interact. energy: -1.589 local terms energy: -254.077137 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.100000 Total energy: -740.777530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.777530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.777530 (E_RNA) where: Base-Base interactions energy: -496.501 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.745 local terms energy: -243.531123 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -715.807089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.807089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.807089 (E_RNA) where: Base-Base interactions energy: -502.596 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.181 local terms energy: -213.029982 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -601.467067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.467067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467067 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -177.598 Base-Backbone interact. energy: 0.037 local terms energy: -218.160656 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -471.355339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355339 (E_RNA) where: Base-Base interactions energy: -279.411 where: short stacking energy: -128.766 Base-Backbone interact. energy: -1.998 local terms energy: -189.945561 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -270.343198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.343198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.343198 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.540 local terms energy: -155.565198 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -206.613802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.613802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.613802 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.702 local terms energy: -139.380649 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: 11.550 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -908.678638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.678638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.678638 (E_RNA) where: Base-Base interactions energy: -610.141 where: short stacking energy: -261.308 Base-Backbone interact. energy: -0.546 local terms energy: -297.991386 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -861.095795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.095795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.095795 (E_RNA) where: Base-Base interactions energy: -594.430 where: short stacking energy: -267.331 Base-Backbone interact. energy: -0.002 local terms energy: -266.663788 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.000000 Total energy: -828.622257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.622257 (E_RNA) where: Base-Base interactions energy: -575.670 where: short stacking energy: -247.530 Base-Backbone interact. energy: -0.365 local terms energy: -252.587218 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -802.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.678633 (E_RNA) where: Base-Base interactions energy: -543.995 where: short stacking energy: -226.778 Base-Backbone interact. energy: -1.074 local terms energy: -257.609432 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.100000 Total energy: -732.488772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.488772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.488772 (E_RNA) where: Base-Base interactions energy: -490.686 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.862 local terms energy: -240.941388 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -709.902198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.902198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.902198 (E_RNA) where: Base-Base interactions energy: -481.071 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.515 local terms energy: -228.315941 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -62.111 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -603.162254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162254 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.540 local terms energy: -221.054747 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -466.744764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744764 (E_RNA) where: Base-Base interactions energy: -270.804 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.796 local terms energy: -195.145405 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -273.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.741957 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.581 local terms energy: -143.968904 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -230.255925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.255925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.255925 (E_RNA) where: Base-Base interactions energy: -84.705 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.214 local terms energy: -145.336897 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -908.808461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.808461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.808461 (E_RNA) where: Base-Base interactions energy: -611.837 where: short stacking energy: -264.865 Base-Backbone interact. energy: -0.498 local terms energy: -296.473590 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -845.636486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.636486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.636486 (E_RNA) where: Base-Base interactions energy: -577.237 where: short stacking energy: -247.927 Base-Backbone interact. energy: -1.120 local terms energy: -267.279907 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.000000 Total energy: -824.340708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.340708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.340708 (E_RNA) where: Base-Base interactions energy: -561.142 where: short stacking energy: -240.626 Base-Backbone interact. energy: -0.350 local terms energy: -262.848689 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -830.689784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.689784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.689784 (E_RNA) where: Base-Base interactions energy: -569.270 where: short stacking energy: -248.268 Base-Backbone interact. energy: -0.897 local terms energy: -260.522789 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.100000 Total energy: -731.153638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.153638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.153638 (E_RNA) where: Base-Base interactions energy: -492.428 where: short stacking energy: -223.403 Base-Backbone interact. energy: -1.006 local terms energy: -237.718953 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -725.266676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.266676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.266676 (E_RNA) where: Base-Base interactions energy: -497.605 where: short stacking energy: -200.340 Base-Backbone interact. energy: 3.137 local terms energy: -230.798567 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -562.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772515 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.444 local terms energy: -188.756844 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.250000 Total energy: -457.318063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318063 (E_RNA) where: Base-Base interactions energy: -261.884 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.881 local terms energy: -194.553254 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -240.411037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.411037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411037 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -79.126 Base-Backbone interact. energy: -0.569 local terms energy: -146.575300 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: 4.106 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -203.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.086862 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -50.874 Base-Backbone interact. energy: 0.891 local terms energy: -132.519102 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: 11.604 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -902.660671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.660671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.660671 (E_RNA) where: Base-Base interactions energy: -611.769 where: short stacking energy: -267.592 Base-Backbone interact. energy: -1.064 local terms energy: -289.827459 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -855.952776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.952776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.952776 (E_RNA) where: Base-Base interactions energy: -591.709 where: short stacking energy: -248.243 Base-Backbone interact. energy: -0.207 local terms energy: -264.037628 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -77.149 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -823.621921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.621921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.621921 (E_RNA) where: Base-Base interactions energy: -568.401 where: short stacking energy: -249.499 Base-Backbone interact. energy: -2.233 local terms energy: -252.987542 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -791.361950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.361950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.361950 (E_RNA) where: Base-Base interactions energy: -542.140 where: short stacking energy: -230.271 Base-Backbone interact. energy: -1.064 local terms energy: -248.158044 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.100000 Total energy: -739.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.881952 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -211.388 Base-Backbone interact. energy: 0.412 local terms energy: -240.683832 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -721.191738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.191738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.191738 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -209.640 Base-Backbone interact. energy: 0.405 local terms energy: -257.745715 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.200000 Total energy: -577.694744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694744 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.768 local terms energy: -212.178027 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.250000 Total energy: -456.475073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.475073 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.772 local terms energy: -169.638889 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -23.157 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -229.804909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.804909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.804909 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -46.660 Base-Backbone interact. energy: -1.083 local terms energy: -152.665748 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.670992 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -48.073 Base-Backbone interact. energy: -0.639 local terms energy: -150.881252 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: 8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -900.991406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.991406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.991406 (E_RNA) where: Base-Base interactions energy: -618.047 where: short stacking energy: -270.707 Base-Backbone interact. energy: -0.721 local terms energy: -282.223035 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -86.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -868.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.304655 (E_RNA) where: Base-Base interactions energy: -596.694 where: short stacking energy: -258.883 Base-Backbone interact. energy: 0.056 local terms energy: -271.666468 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -818.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.095867 (E_RNA) where: Base-Base interactions energy: -561.630 where: short stacking energy: -244.698 Base-Backbone interact. energy: -1.399 local terms energy: -255.067159 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -801.059875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.059875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.059875 (E_RNA) where: Base-Base interactions energy: -560.501 where: short stacking energy: -231.397 Base-Backbone interact. energy: -0.682 local terms energy: -239.876806 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -76.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -750.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.329575 (E_RNA) where: Base-Base interactions energy: -500.435 where: short stacking energy: -211.123 Base-Backbone interact. energy: 0.262 local terms energy: -250.156561 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.150000 Total energy: -725.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.266330 (E_RNA) where: Base-Base interactions energy: -490.718 where: short stacking energy: -204.863 Base-Backbone interact. energy: -0.863 local terms energy: -233.685302 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -67.153 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -568.719498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719498 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.480 local terms energy: -196.963511 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.250000 Total energy: -448.656967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656967 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.433 local terms energy: -183.304476 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -222.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.191781 (E_RNA) where: Base-Base interactions energy: -82.375 where: short stacking energy: -57.238 Base-Backbone interact. energy: -0.981 local terms energy: -138.836406 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: 16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -231.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273160 (E_RNA) where: Base-Base interactions energy: -85.133 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.895 local terms energy: -145.245463 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -897.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.833942 (E_RNA) where: Base-Base interactions energy: -617.697 where: short stacking energy: -266.280 Base-Backbone interact. energy: -0.363 local terms energy: -279.774350 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -84.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -863.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.086925 (E_RNA) where: Base-Base interactions energy: -605.433 where: short stacking energy: -250.389 Base-Backbone interact. energy: -0.876 local terms energy: -256.777590 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.000000 Total energy: -817.195632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.195632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.195632 (E_RNA) where: Base-Base interactions energy: -554.410 where: short stacking energy: -230.802 Base-Backbone interact. energy: -2.915 local terms energy: -259.870142 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.050000 Total energy: -798.019034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.019034 (E_RNA) where: Base-Base interactions energy: -537.606 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.389 local terms energy: -260.024191 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.100000 Total energy: -758.443459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.443459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.443459 (E_RNA) where: Base-Base interactions energy: -517.581 where: short stacking energy: -229.523 Base-Backbone interact. energy: -0.965 local terms energy: -239.898070 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.150000 Total energy: -721.194214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.194214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.194214 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -205.284 Base-Backbone interact. energy: 1.077 local terms energy: -247.268102 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.200000 Total energy: -565.796695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796695 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.544 local terms energy: -208.365824 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.250000 Total energy: -423.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.664969 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.646 local terms energy: -184.218998 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -316.612925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.612925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612925 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -100.682 Base-Backbone interact. energy: -1.623 local terms energy: -151.186512 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -231.442484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442484 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -59.407 Base-Backbone interact. energy: -1.191 local terms energy: -154.866550 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: 1.014 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -908.745754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.745754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.745754 (E_RNA) where: Base-Base interactions energy: -616.758 where: short stacking energy: -258.181 Base-Backbone interact. energy: -1.503 local terms energy: -290.484755 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -84.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -873.623428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.623428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.623428 (E_RNA) where: Base-Base interactions energy: -606.287 where: short stacking energy: -256.612 Base-Backbone interact. energy: -0.488 local terms energy: -266.848343 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.000000 Total energy: -826.038062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.038062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.038062 (E_RNA) where: Base-Base interactions energy: -557.985 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.875 local terms energy: -267.178452 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.050000 Total energy: -784.693409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.693409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.693409 (E_RNA) where: Base-Base interactions energy: -527.166 where: short stacking energy: -236.704 Base-Backbone interact. energy: -1.376 local terms energy: -256.151367 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -719.116965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.116965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.116965 (E_RNA) where: Base-Base interactions energy: -485.092 where: short stacking energy: -221.144 Base-Backbone interact. energy: 0.410 local terms energy: -234.434906 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -716.489548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.489548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.489548 (E_RNA) where: Base-Base interactions energy: -500.022 where: short stacking energy: -212.067 Base-Backbone interact. energy: 0.140 local terms energy: -216.607772 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.200000 Total energy: -589.320873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320873 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -167.857 Base-Backbone interact. energy: 0.121 local terms energy: -207.602693 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -436.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.839912 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -122.203 Base-Backbone interact. energy: 0.812 local terms energy: -191.602044 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -288.698141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698141 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.063 local terms energy: -167.868100 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -221.692982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.692982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.692982 (E_RNA) where: Base-Base interactions energy: -87.222 where: short stacking energy: -54.842 Base-Backbone interact. energy: 0.999 local terms energy: -135.469508 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -907.420813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.420813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.420813 (E_RNA) where: Base-Base interactions energy: -640.473 where: short stacking energy: -272.510 Base-Backbone interact. energy: -0.227 local terms energy: -266.720702 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -872.538048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.538048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.538048 (E_RNA) where: Base-Base interactions energy: -592.814 where: short stacking energy: -244.973 Base-Backbone interact. energy: -1.907 local terms energy: -277.816677 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.000000 Total energy: -825.077641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.077641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.077641 (E_RNA) where: Base-Base interactions energy: -560.998 where: short stacking energy: -239.859 Base-Backbone interact. energy: -0.463 local terms energy: -263.616386 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.050000 Total energy: -808.724741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.724741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.724741 (E_RNA) where: Base-Base interactions energy: -549.418 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.257 local terms energy: -259.049428 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -714.831986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.831986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.831986 (E_RNA) where: Base-Base interactions energy: -472.832 where: short stacking energy: -212.532 Base-Backbone interact. energy: 0.748 local terms energy: -242.748399 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -715.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.930121 (E_RNA) where: Base-Base interactions energy: -497.163 where: short stacking energy: -212.145 Base-Backbone interact. energy: -0.641 local terms energy: -218.126922 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -68.978 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -612.608011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.608011 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.048 local terms energy: -228.808356 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.250000 Total energy: -446.365659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.365659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.365659 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -149.874 Base-Backbone interact. energy: 3.920 local terms energy: -194.519140 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -243.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755207 (E_RNA) where: Base-Base interactions energy: -81.427 where: short stacking energy: -74.210 Base-Backbone interact. energy: 0.600 local terms energy: -162.928148 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -212.717992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717992 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -60.770 Base-Backbone interact. energy: -1.902 local terms energy: -145.392708 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: 14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -899.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.264087 (E_RNA) where: Base-Base interactions energy: -614.905 where: short stacking energy: -258.192 Base-Backbone interact. energy: -0.297 local terms energy: -284.062426 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -82.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -880.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.552049 (E_RNA) where: Base-Base interactions energy: -605.086 where: short stacking energy: -267.165 Base-Backbone interact. energy: -0.129 local terms energy: -275.337644 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.000000 Total energy: -830.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.042293 (E_RNA) where: Base-Base interactions energy: -573.772 where: short stacking energy: -235.345 Base-Backbone interact. energy: -0.865 local terms energy: -255.404704 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -793.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.010244 (E_RNA) where: Base-Base interactions energy: -534.045 where: short stacking energy: -230.123 Base-Backbone interact. energy: -1.778 local terms energy: -257.187200 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -66.447 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -735.098203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.098203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.098203 (E_RNA) where: Base-Base interactions energy: -498.061 where: short stacking energy: -214.682 Base-Backbone interact. energy: -0.872 local terms energy: -236.165746 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -736.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.096990 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -226.117 Base-Backbone interact. energy: 0.086 local terms energy: -226.488422 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -569.259959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259959 (E_RNA) where: Base-Base interactions energy: -368.177 where: short stacking energy: -148.574 Base-Backbone interact. energy: 0.806 local terms energy: -201.888617 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.250000 Total energy: -449.051041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.051041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.051041 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.728 local terms energy: -175.937274 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.300000 Total energy: -247.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.688337 (E_RNA) where: Base-Base interactions energy: -94.502 where: short stacking energy: -76.908 Base-Backbone interact. energy: -0.169 local terms energy: -153.017066 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -226.748883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.748883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.748883 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.729 local terms energy: -135.083401 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -893.954654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.954654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.954654 (E_RNA) where: Base-Base interactions energy: -615.489 where: short stacking energy: -264.053 Base-Backbone interact. energy: -0.275 local terms energy: -278.190452 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -82.630 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -875.433979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.433979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.433979 (E_RNA) where: Base-Base interactions energy: -598.956 where: short stacking energy: -252.236 Base-Backbone interact. energy: -0.869 local terms energy: -275.608935 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -88.994 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -826.693197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.693197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.693197 (E_RNA) where: Base-Base interactions energy: -572.278 where: short stacking energy: -249.064 Base-Backbone interact. energy: -0.530 local terms energy: -253.886140 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.050000 Total energy: -797.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.750175 (E_RNA) where: Base-Base interactions energy: -535.649 where: short stacking energy: -229.390 Base-Backbone interact. energy: -0.535 local terms energy: -261.565988 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -73.111 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -738.014838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.014838 (E_RNA) where: Base-Base interactions energy: -501.118 where: short stacking energy: -222.708 Base-Backbone interact. energy: -0.174 local terms energy: -236.722282 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -736.576064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.576064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.576064 (E_RNA) where: Base-Base interactions energy: -495.921 where: short stacking energy: -215.444 Base-Backbone interact. energy: -0.933 local terms energy: -239.722040 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -578.610116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610116 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -168.111 Base-Backbone interact. energy: 5.239 local terms energy: -213.879616 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.250000 Total energy: -455.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.239228 (E_RNA) where: Base-Base interactions energy: -278.785 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.935 local terms energy: -175.519143 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.300000 Total energy: -225.866604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866604 (E_RNA) where: Base-Base interactions energy: -93.543 where: short stacking energy: -79.333 Base-Backbone interact. energy: 3.894 local terms energy: -136.217661 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -222.308873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.308873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.308873 (E_RNA) where: Base-Base interactions energy: -87.792 where: short stacking energy: -63.164 Base-Backbone interact. energy: 0.157 local terms energy: -134.674029 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -890.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.016405 (E_RNA) where: Base-Base interactions energy: -607.950 where: short stacking energy: -263.343 Base-Backbone interact. energy: -0.470 local terms energy: -281.596324 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -91.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -887.506975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.506975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.506975 (E_RNA) where: Base-Base interactions energy: -609.348 where: short stacking energy: -260.532 Base-Backbone interact. energy: 0.000 local terms energy: -278.159321 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -825.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.134806 (E_RNA) where: Base-Base interactions energy: -555.857 where: short stacking energy: -258.759 Base-Backbone interact. energy: -1.463 local terms energy: -267.815092 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.050000 Total energy: -808.225947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.225947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.225947 (E_RNA) where: Base-Base interactions energy: -552.895 where: short stacking energy: -235.273 Base-Backbone interact. energy: -0.619 local terms energy: -254.711854 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -72.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -765.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.155704 (E_RNA) where: Base-Base interactions energy: -520.783 where: short stacking energy: -224.641 Base-Backbone interact. energy: 0.287 local terms energy: -244.660412 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.150000 Total energy: -704.062603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.062603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.062603 (E_RNA) where: Base-Base interactions energy: -483.660 where: short stacking energy: -188.125 Base-Backbone interact. energy: -0.910 local terms energy: -219.492220 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -623.457969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.457969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.457969 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -191.057 Base-Backbone interact. energy: 1.325 local terms energy: -185.493359 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.250000 Total energy: -424.829137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.829137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.829137 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.645 local terms energy: -182.612506 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -221.874536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.874536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.874536 (E_RNA) where: Base-Base interactions energy: -89.153 where: short stacking energy: -86.451 Base-Backbone interact. energy: -1.069 local terms energy: -131.652325 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -257.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.851683 (E_RNA) where: Base-Base interactions energy: -122.070 where: short stacking energy: -66.264 Base-Backbone interact. energy: -2.708 local terms energy: -133.074164 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -902.636166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.636166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.636166 (E_RNA) where: Base-Base interactions energy: -616.462 where: short stacking energy: -266.791 Base-Backbone interact. energy: 0.270 local terms energy: -286.444248 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -88.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -890.561927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.561927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.561927 (E_RNA) where: Base-Base interactions energy: -618.346 where: short stacking energy: -270.137 Base-Backbone interact. energy: 0.232 local terms energy: -272.447647 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.000000 Total energy: -809.406927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.406927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.406927 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -226.135 Base-Backbone interact. energy: -2.356 local terms energy: -265.617637 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -74.684 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -770.229731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.229731 (E_RNA) where: Base-Base interactions energy: -524.838 where: short stacking energy: -230.633 Base-Backbone interact. energy: -2.212 local terms energy: -243.179658 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -782.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.337815 (E_RNA) where: Base-Base interactions energy: -534.800 where: short stacking energy: -245.561 Base-Backbone interact. energy: -0.279 local terms energy: -247.259225 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -697.529913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.529913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.529913 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -195.422 Base-Backbone interact. energy: 1.324 local terms energy: -226.123135 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -575.942024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942024 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -144.519 Base-Backbone interact. energy: -2.352 local terms energy: -196.472368 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.250000 Total energy: -436.482501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.482501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.482501 (E_RNA) where: Base-Base interactions energy: -249.101 where: short stacking energy: -126.898 Base-Backbone interact. energy: 1.456 local terms energy: -188.837321 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -229.692158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.692158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.692158 (E_RNA) where: Base-Base interactions energy: -101.850 where: short stacking energy: -58.621 Base-Backbone interact. energy: -1.236 local terms energy: -126.605221 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: 7.940 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -216.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.403284 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -59.565 Base-Backbone interact. energy: 2.398 local terms energy: -124.092342 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: 8.106 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -892.048159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.048159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.048159 (E_RNA) where: Base-Base interactions energy: -619.776 where: short stacking energy: -278.759 Base-Backbone interact. energy: -0.409 local terms energy: -271.863689 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -888.225170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.225170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.225170 (E_RNA) where: Base-Base interactions energy: -610.328 where: short stacking energy: -250.998 Base-Backbone interact. energy: -1.748 local terms energy: -276.148479 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -84.785 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -821.264021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.264021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.264021 (E_RNA) where: Base-Base interactions energy: -547.384 where: short stacking energy: -239.475 Base-Backbone interact. energy: -1.690 local terms energy: -272.190247 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -789.967028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.967028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.967028 (E_RNA) where: Base-Base interactions energy: -536.377 where: short stacking energy: -213.434 Base-Backbone interact. energy: -0.162 local terms energy: -253.428331 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -784.236598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.236598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.236598 (E_RNA) where: Base-Base interactions energy: -544.389 where: short stacking energy: -221.354 Base-Backbone interact. energy: 2.470 local terms energy: -242.318443 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.150000 Total energy: -710.586654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.586654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.586654 (E_RNA) where: Base-Base interactions energy: -501.309 where: short stacking energy: -199.235 Base-Backbone interact. energy: -0.383 local terms energy: -208.894720 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.200000 Total energy: -561.202300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202300 (E_RNA) where: Base-Base interactions energy: -368.454 where: short stacking energy: -166.902 Base-Backbone interact. energy: 0.418 local terms energy: -193.166652 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -33.721 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -426.266624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.266624 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -130.649 Base-Backbone interact. energy: 0.625 local terms energy: -156.018693 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.300000 Total energy: -221.639272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.639272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.639272 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -57.669 Base-Backbone interact. energy: -1.693 local terms energy: -153.285074 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -217.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.752851 (E_RNA) where: Base-Base interactions energy: -76.354 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.589 local terms energy: -140.810627 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -914.066757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.066757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.066757 (E_RNA) where: Base-Base interactions energy: -624.338 where: short stacking energy: -276.553 Base-Backbone interact. energy: -0.270 local terms energy: -289.459101 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -82.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -891.443889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.443889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.443889 (E_RNA) where: Base-Base interactions energy: -614.246 where: short stacking energy: -272.093 Base-Backbone interact. energy: -1.364 local terms energy: -275.833510 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.000000 Total energy: -820.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.648082 (E_RNA) where: Base-Base interactions energy: -548.108 where: short stacking energy: -233.816 Base-Backbone interact. energy: -1.338 local terms energy: -271.201859 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -829.267564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.267564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.267564 (E_RNA) where: Base-Base interactions energy: -575.151 where: short stacking energy: -241.995 Base-Backbone interact. energy: -1.761 local terms energy: -252.355592 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -756.443433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.443433 (E_RNA) where: Base-Base interactions energy: -493.055 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.093 local terms energy: -263.294836 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.150000 Total energy: -714.816068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.816068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.816068 (E_RNA) where: Base-Base interactions energy: -483.396 where: short stacking energy: -202.631 Base-Backbone interact. energy: -0.263 local terms energy: -231.157385 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -550.663703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663703 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.518 local terms energy: -205.406349 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -382.207464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.207464 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -102.145 Base-Backbone interact. energy: -1.051 local terms energy: -149.752955 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.300000 Total energy: -318.320796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320796 (E_RNA) where: Base-Base interactions energy: -162.694 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.071 local terms energy: -155.555601 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -279.201166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201166 (E_RNA) where: Base-Base interactions energy: -149.811 where: short stacking energy: -95.172 Base-Backbone interact. energy: 1.563 local terms energy: -130.953242 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -900.354911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.354911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.354911 (E_RNA) where: Base-Base interactions energy: -613.804 where: short stacking energy: -267.775 Base-Backbone interact. energy: -0.954 local terms energy: -285.596483 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -86.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -874.920103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.920103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.920103 (E_RNA) where: Base-Base interactions energy: -597.475 where: short stacking energy: -252.056 Base-Backbone interact. energy: -0.805 local terms energy: -276.639746 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -87.639 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.000000 Total energy: -819.195383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.195383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.195383 (E_RNA) where: Base-Base interactions energy: -555.612 where: short stacking energy: -245.490 Base-Backbone interact. energy: -1.025 local terms energy: -262.557908 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -77.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -798.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.925554 (E_RNA) where: Base-Base interactions energy: -542.946 where: short stacking energy: -242.639 Base-Backbone interact. energy: -3.000 local terms energy: -252.979618 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -75.580 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.100000 Total energy: -732.907647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.907647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.907647 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -200.319 Base-Backbone interact. energy: 0.663 local terms energy: -254.197634 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.150000 Total energy: -759.638490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.638490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.638490 (E_RNA) where: Base-Base interactions energy: -531.748 where: short stacking energy: -216.059 Base-Backbone interact. energy: 2.202 local terms energy: -230.092017 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.200000 Total energy: -601.346902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346902 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.706 local terms energy: -208.518845 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.250000 Total energy: -397.610547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.610547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.610547 (E_RNA) where: Base-Base interactions energy: -238.695 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.741 local terms energy: -158.174885 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -319.292233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.292233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.292233 (E_RNA) where: Base-Base interactions energy: -154.029 where: short stacking energy: -96.851 Base-Backbone interact. energy: 1.533 local terms energy: -166.795825 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -266.606473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.606473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.606473 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -60.066 Base-Backbone interact. energy: 0.785 local terms energy: -140.153683 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: 9.411 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -903.219891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.219891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.219891 (E_RNA) where: Base-Base interactions energy: -620.936 where: short stacking energy: -272.267 Base-Backbone interact. energy: -1.073 local terms energy: -281.210333 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 0.950000 Total energy: -826.291090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.291090 (E_RNA) where: Base-Base interactions energy: -553.510 where: short stacking energy: -250.071 Base-Backbone interact. energy: -1.020 local terms energy: -271.761145 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.000000 Total energy: -847.560609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.560609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.560609 (E_RNA) where: Base-Base interactions energy: -581.228 where: short stacking energy: -257.541 Base-Backbone interact. energy: -0.814 local terms energy: -265.518188 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.050000 Total energy: -788.514743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.514743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.514743 (E_RNA) where: Base-Base interactions energy: -532.046 where: short stacking energy: -220.155 Base-Backbone interact. energy: -1.667 local terms energy: -254.802056 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.100000 Total energy: -731.428814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.428814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.428814 (E_RNA) where: Base-Base interactions energy: -506.018 where: short stacking energy: -231.357 Base-Backbone interact. energy: -0.647 local terms energy: -224.763274 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.150000 Total energy: -733.841588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.841588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.841588 (E_RNA) where: Base-Base interactions energy: -518.092 where: short stacking energy: -221.439 Base-Backbone interact. energy: -2.312 local terms energy: -213.437451 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -556.637126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637126 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.854 local terms energy: -207.779686 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -415.645278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.645278 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -109.863 Base-Backbone interact. energy: 4.548 local terms energy: -152.516286 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -269.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.226646 (E_RNA) where: Base-Base interactions energy: -132.029 where: short stacking energy: -61.145 Base-Backbone interact. energy: 8.123 local terms energy: -145.321005 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: 9.552 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -305.746283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.746283 (E_RNA) where: Base-Base interactions energy: -156.174 where: short stacking energy: -93.688 Base-Backbone interact. energy: -1.634 local terms energy: -147.938080 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -900.155718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.155718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.155718 (E_RNA) where: Base-Base interactions energy: -627.781 where: short stacking energy: -280.036 Base-Backbone interact. energy: -0.405 local terms energy: -271.970064 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -85.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -838.749984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.749984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.749984 (E_RNA) where: Base-Base interactions energy: -559.206 where: short stacking energy: -255.493 Base-Backbone interact. energy: -0.510 local terms energy: -279.033702 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.000000 Total energy: -838.220585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.220585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.220585 (E_RNA) where: Base-Base interactions energy: -571.043 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.386 local terms energy: -266.791024 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -77.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -800.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.499875 (E_RNA) where: Base-Base interactions energy: -542.799 where: short stacking energy: -235.528 Base-Backbone interact. energy: -0.896 local terms energy: -256.804289 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -68.281 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -761.435275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.435275 (E_RNA) where: Base-Base interactions energy: -523.074 where: short stacking energy: -222.938 Base-Backbone interact. energy: 3.271 local terms energy: -241.631494 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.150000 Total energy: -683.163358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.163358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.163358 (E_RNA) where: Base-Base interactions energy: -465.573 where: short stacking energy: -210.719 Base-Backbone interact. energy: -0.192 local terms energy: -217.398504 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.200000 Total energy: -593.529188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529188 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.197 local terms energy: -210.755640 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.250000 Total energy: -412.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484076 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -125.330 Base-Backbone interact. energy: 1.358 local terms energy: -174.961119 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -261.498090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.498090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.498090 (E_RNA) where: Base-Base interactions energy: -127.031 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.012 local terms energy: -134.454951 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -238.943194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.943194 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -50.223 Base-Backbone interact. energy: -1.120 local terms energy: -149.614305 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: 1.086 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -906.117773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.117773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.117773 (E_RNA) where: Base-Base interactions energy: -616.661 where: short stacking energy: -273.482 Base-Backbone interact. energy: -0.087 local terms energy: -289.370127 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -87.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -876.961285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.961285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.961285 (E_RNA) where: Base-Base interactions energy: -600.733 where: short stacking energy: -253.604 Base-Backbone interact. energy: -0.420 local terms energy: -275.808559 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.000000 Total energy: -842.012539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.012539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.012539 (E_RNA) where: Base-Base interactions energy: -578.459 where: short stacking energy: -245.784 Base-Backbone interact. energy: -2.125 local terms energy: -261.428722 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -816.727606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.727606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.727606 (E_RNA) where: Base-Base interactions energy: -545.225 where: short stacking energy: -240.226 Base-Backbone interact. energy: 0.709 local terms energy: -272.210785 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -796.192573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.192573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.192573 (E_RNA) where: Base-Base interactions energy: -536.147 where: short stacking energy: -243.264 Base-Backbone interact. energy: -0.130 local terms energy: -259.915761 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -80.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -661.785986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.785986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.785986 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -191.786 Base-Backbone interact. energy: -1.027 local terms energy: -226.434540 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.200000 Total energy: -590.178299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178299 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.079 local terms energy: -211.394018 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.250000 Total energy: -435.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.726950 (E_RNA) where: Base-Base interactions energy: -255.403 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.355 local terms energy: -179.969005 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -284.526856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.526856 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -82.082 Base-Backbone interact. energy: 2.021 local terms energy: -149.609583 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -234.199115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.199115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.199115 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.467 local terms energy: -149.517902 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -896.342139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.342139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.342139 (E_RNA) where: Base-Base interactions energy: -618.668 where: short stacking energy: -269.856 Base-Backbone interact. energy: -0.382 local terms energy: -277.292033 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -896.680516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.680516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.680516 (E_RNA) where: Base-Base interactions energy: -623.763 where: short stacking energy: -263.036 Base-Backbone interact. energy: -0.272 local terms energy: -272.645072 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.000000 Total energy: -847.390942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.390942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.390942 (E_RNA) where: Base-Base interactions energy: -574.863 where: short stacking energy: -234.672 Base-Backbone interact. energy: -1.138 local terms energy: -271.390372 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -86.139 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -800.609806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.609806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.609806 (E_RNA) where: Base-Base interactions energy: -541.494 where: short stacking energy: -242.216 Base-Backbone interact. energy: -2.844 local terms energy: -256.271797 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -73.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -779.237500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.237500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.237500 (E_RNA) where: Base-Base interactions energy: -534.380 where: short stacking energy: -226.637 Base-Backbone interact. energy: -1.222 local terms energy: -243.635673 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.150000 Total energy: -640.665094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.665094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.665094 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.699 local terms energy: -212.042788 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -585.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710939 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -188.175 Base-Backbone interact. energy: 0.654 local terms energy: -203.561108 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.250000 Total energy: -449.324593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.324593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.324593 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -126.296 Base-Backbone interact. energy: -0.166 local terms energy: -176.458086 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -301.485692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.485692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.485692 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -83.789 Base-Backbone interact. energy: 1.173 local terms energy: -154.296899 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -203.179516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179516 (E_RNA) where: Base-Base interactions energy: -65.478 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.202 local terms energy: -137.498815 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -902.649886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.649886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.649886 (E_RNA) where: Base-Base interactions energy: -619.188 where: short stacking energy: -267.176 Base-Backbone interact. energy: -1.954 local terms energy: -281.507136 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -881.338511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.338511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.338511 (E_RNA) where: Base-Base interactions energy: -610.862 where: short stacking energy: -268.997 Base-Backbone interact. energy: -0.143 local terms energy: -270.333102 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.000000 Total energy: -844.884305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.884305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.884305 (E_RNA) where: Base-Base interactions energy: -587.214 where: short stacking energy: -255.476 Base-Backbone interact. energy: -0.899 local terms energy: -256.770837 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -81.931 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.050000 Total energy: -812.786308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.786308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.786308 (E_RNA) where: Base-Base interactions energy: -553.689 where: short stacking energy: -244.340 Base-Backbone interact. energy: 0.244 local terms energy: -259.341281 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -807.478992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.478992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.478992 (E_RNA) where: Base-Base interactions energy: -555.770 where: short stacking energy: -260.811 Base-Backbone interact. energy: -0.806 local terms energy: -250.902896 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.150000 Total energy: -625.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.741593 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.418 local terms energy: -199.268936 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.200000 Total energy: -551.137913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.137913 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -179.680 Base-Backbone interact. energy: -1.446 local terms energy: -201.446743 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -293.467605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.467605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467605 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -86.058 Base-Backbone interact. energy: 0.696 local terms energy: -152.809622 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -421.707607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.707607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.707607 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.838 local terms energy: -168.255918 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -16.538 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -230.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.859675 (E_RNA) where: Base-Base interactions energy: -85.192 where: short stacking energy: -71.142 Base-Backbone interact. energy: 0.500 local terms energy: -146.167402 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -907.430840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.430840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.430840 (E_RNA) where: Base-Base interactions energy: -621.295 where: short stacking energy: -270.493 Base-Backbone interact. energy: -2.567 local terms energy: -283.568865 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -880.433673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.433673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.433673 (E_RNA) where: Base-Base interactions energy: -612.392 where: short stacking energy: -268.275 Base-Backbone interact. energy: -0.197 local terms energy: -267.844333 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.000000 Total energy: -857.097617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.097617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.097617 (E_RNA) where: Base-Base interactions energy: -582.325 where: short stacking energy: -253.394 Base-Backbone interact. energy: -1.628 local terms energy: -273.144322 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -805.589455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.589455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.589455 (E_RNA) where: Base-Base interactions energy: -562.931 where: short stacking energy: -239.395 Base-Backbone interact. energy: -0.138 local terms energy: -242.520363 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -790.855474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.855474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.855474 (E_RNA) where: Base-Base interactions energy: -562.696 where: short stacking energy: -222.812 Base-Backbone interact. energy: -0.382 local terms energy: -227.777425 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.150000 Total energy: -607.662621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662621 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -178.573 Base-Backbone interact. energy: -1.165 local terms energy: -204.061486 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.200000 Total energy: -530.828520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828520 (E_RNA) where: Base-Base interactions energy: -340.557 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.536 local terms energy: -189.734851 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -292.851483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.851483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851483 (E_RNA) where: Base-Base interactions energy: -127.773 where: short stacking energy: -82.714 Base-Backbone interact. energy: 0.108 local terms energy: -165.186041 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -493.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158215 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.676 local terms energy: -185.423083 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -205.225113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.225113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.225113 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -47.823 Base-Backbone interact. energy: -1.302 local terms energy: -131.242218 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -903.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.336552 (E_RNA) where: Base-Base interactions energy: -626.160 where: short stacking energy: -272.810 Base-Backbone interact. energy: -0.417 local terms energy: -276.759572 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -881.651655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.651655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.651655 (E_RNA) where: Base-Base interactions energy: -608.980 where: short stacking energy: -272.410 Base-Backbone interact. energy: 0.127 local terms energy: -272.798964 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -79.664 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.000000 Total energy: -854.851126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.851126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.851126 (E_RNA) where: Base-Base interactions energy: -587.885 where: short stacking energy: -236.020 Base-Backbone interact. energy: -1.484 local terms energy: -265.482713 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -78.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -804.157927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.157927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.157927 (E_RNA) where: Base-Base interactions energy: -551.666 where: short stacking energy: -229.820 Base-Backbone interact. energy: -1.027 local terms energy: -251.465412 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -72.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -765.151655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.151655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.151655 (E_RNA) where: Base-Base interactions energy: -523.622 where: short stacking energy: -232.737 Base-Backbone interact. energy: -0.886 local terms energy: -240.643383 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -597.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608609 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.969 local terms energy: -224.278210 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -571.200720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200720 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.341 local terms energy: -199.744335 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -38.457 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -541.155348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155348 (E_RNA) where: Base-Base interactions energy: -341.952 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.402 local terms energy: -198.801344 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -37.713 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -378.136875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136875 (E_RNA) where: Base-Base interactions energy: -215.113 where: short stacking energy: -104.609 Base-Backbone interact. energy: 0.688 local terms energy: -163.711693 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -221.544755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.544755 (E_RNA) where: Base-Base interactions energy: -103.511 where: short stacking energy: -53.120 Base-Backbone interact. energy: 0.549 local terms energy: -118.582306 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: 17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -915.523918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.523918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.523918 (E_RNA) where: Base-Base interactions energy: -631.801 where: short stacking energy: -274.901 Base-Backbone interact. energy: 2.270 local terms energy: -285.992742 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -893.783435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.783435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.783435 (E_RNA) where: Base-Base interactions energy: -625.488 where: short stacking energy: -277.188 Base-Backbone interact. energy: -0.618 local terms energy: -267.677366 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.000000 Total energy: -842.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.225855 (E_RNA) where: Base-Base interactions energy: -569.115 where: short stacking energy: -239.186 Base-Backbone interact. energy: -1.399 local terms energy: -271.712354 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -73.636 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -797.965773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.965773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.965773 (E_RNA) where: Base-Base interactions energy: -556.415 where: short stacking energy: -237.341 Base-Backbone interact. energy: -0.766 local terms energy: -240.784231 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -768.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.476594 (E_RNA) where: Base-Base interactions energy: -514.980 where: short stacking energy: -219.275 Base-Backbone interact. energy: 1.348 local terms energy: -254.845106 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.150000 Total energy: -597.863407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863407 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -162.905 Base-Backbone interact. energy: -1.172 local terms energy: -213.169610 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.200000 Total energy: -619.711066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.711066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.711066 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -188.923 Base-Backbone interact. energy: -0.246 local terms energy: -206.801378 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -572.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312246 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.777 local terms energy: -191.526593 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -347.804931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.804931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804931 (E_RNA) where: Base-Base interactions energy: -211.881 where: short stacking energy: -97.041 Base-Backbone interact. energy: -0.560 local terms energy: -135.363810 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -234.181559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.181559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.181559 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -73.317 Base-Backbone interact. energy: 3.211 local terms energy: -151.057549 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -902.436446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.436446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.436446 (E_RNA) where: Base-Base interactions energy: -629.614 where: short stacking energy: -269.107 Base-Backbone interact. energy: -0.321 local terms energy: -272.502055 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -876.278937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.278937 (E_RNA) where: Base-Base interactions energy: -607.265 where: short stacking energy: -263.011 Base-Backbone interact. energy: -0.357 local terms energy: -268.657420 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -831.476287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.476287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.476287 (E_RNA) where: Base-Base interactions energy: -567.595 where: short stacking energy: -252.288 Base-Backbone interact. energy: -2.482 local terms energy: -261.398578 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -75.447 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -811.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.737456 (E_RNA) where: Base-Base interactions energy: -549.652 where: short stacking energy: -249.311 Base-Backbone interact. energy: -0.455 local terms energy: -261.630076 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -760.558217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.558217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.558217 (E_RNA) where: Base-Base interactions energy: -533.632 where: short stacking energy: -225.123 Base-Backbone interact. energy: 2.065 local terms energy: -228.991348 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.150000 Total energy: -655.564462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.564462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.564462 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -195.201 Base-Backbone interact. energy: -1.080 local terms energy: -219.065194 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.200000 Total energy: -618.307091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.307091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307091 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -191.178 Base-Backbone interact. energy: 1.704 local terms energy: -205.166189 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -568.000866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000866 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.635 local terms energy: -200.922272 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -333.788684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.788684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.788684 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -97.918 Base-Backbone interact. energy: 2.121 local terms energy: -132.272205 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -243.509987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509987 (E_RNA) where: Base-Base interactions energy: -104.323 where: short stacking energy: -75.731 Base-Backbone interact. energy: -1.034 local terms energy: -138.153749 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -912.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.396162 (E_RNA) where: Base-Base interactions energy: -622.582 where: short stacking energy: -263.825 Base-Backbone interact. energy: -0.166 local terms energy: -289.647442 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -867.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.660441 (E_RNA) where: Base-Base interactions energy: -605.663 where: short stacking energy: -250.020 Base-Backbone interact. energy: -0.311 local terms energy: -261.686351 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.000000 Total energy: -844.724256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.724256 (E_RNA) where: Base-Base interactions energy: -576.265 where: short stacking energy: -247.857 Base-Backbone interact. energy: -1.623 local terms energy: -266.836227 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.050000 Total energy: -794.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.044297 (E_RNA) where: Base-Base interactions energy: -539.165 where: short stacking energy: -239.123 Base-Backbone interact. energy: -0.467 local terms energy: -254.412206 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -781.685380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.685380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.685380 (E_RNA) where: Base-Base interactions energy: -532.443 where: short stacking energy: -228.445 Base-Backbone interact. energy: -1.791 local terms energy: -247.451700 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.150000 Total energy: -647.833269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.833269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.833269 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -187.095 Base-Backbone interact. energy: 0.017 local terms energy: -215.583066 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.200000 Total energy: -613.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.994917 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.523 local terms energy: -224.609261 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -564.734855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734855 (E_RNA) where: Base-Base interactions energy: -374.108 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.352 local terms energy: -190.275542 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -347.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.422039 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -105.527 Base-Backbone interact. energy: 0.392 local terms energy: -152.852224 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -15.739 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -236.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.054341 (E_RNA) where: Base-Base interactions energy: -92.365 where: short stacking energy: -78.293 Base-Backbone interact. energy: 1.958 local terms energy: -145.647032 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -896.116708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.116708 (E_RNA) where: Base-Base interactions energy: -614.636 where: short stacking energy: -244.417 Base-Backbone interact. energy: 0.210 local terms energy: -281.690630 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -892.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.993027 (E_RNA) where: Base-Base interactions energy: -616.573 where: short stacking energy: -259.084 Base-Backbone interact. energy: -0.659 local terms energy: -275.760683 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.000000 Total energy: -851.079828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.079828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.079828 (E_RNA) where: Base-Base interactions energy: -573.126 where: short stacking energy: -244.467 Base-Backbone interact. energy: -0.886 local terms energy: -277.068071 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.050000 Total energy: -797.761455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.761455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.761455 (E_RNA) where: Base-Base interactions energy: -537.641 where: short stacking energy: -252.450 Base-Backbone interact. energy: -0.731 local terms energy: -259.389954 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -774.148795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.148795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.148795 (E_RNA) where: Base-Base interactions energy: -529.479 where: short stacking energy: -225.850 Base-Backbone interact. energy: 0.960 local terms energy: -245.629364 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -588.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209555 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -164.413 Base-Backbone interact. energy: -1.168 local terms energy: -215.034002 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.200000 Total energy: -614.004229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004229 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -185.658 Base-Backbone interact. energy: 1.318 local terms energy: -218.325919 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -575.791038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791038 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.755 local terms energy: -216.949529 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -326.707978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.707978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707978 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -94.169 Base-Backbone interact. energy: 1.409 local terms energy: -136.341070 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -214.418154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.418154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.418154 (E_RNA) where: Base-Base interactions energy: -96.060 where: short stacking energy: -70.421 Base-Backbone interact. energy: -1.262 local terms energy: -117.096693 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: 4.865 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: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -879.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.987475 (E_RNA) where: Base-Base interactions energy: -619.408 where: short stacking energy: -256.899 Base-Backbone interact. energy: -0.427 local terms energy: -260.151592 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -905.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.490651 (E_RNA) where: Base-Base interactions energy: -634.825 where: short stacking energy: -270.021 Base-Backbone interact. energy: -0.914 local terms energy: -269.751697 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -78.888 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -852.056487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.056487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.056487 (E_RNA) where: Base-Base interactions energy: -574.940 where: short stacking energy: -255.901 Base-Backbone interact. energy: -0.610 local terms energy: -276.506344 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -83.258 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -773.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.116066 (E_RNA) where: Base-Base interactions energy: -523.861 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.209 local terms energy: -249.046853 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -743.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.741662 (E_RNA) where: Base-Base interactions energy: -513.397 where: short stacking energy: -212.451 Base-Backbone interact. energy: 1.443 local terms energy: -231.787905 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.150000 Total energy: -590.036764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036764 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.640 local terms energy: -204.784197 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.200000 Total energy: -556.399521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399521 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -144.737 Base-Backbone interact. energy: -1.013 local terms energy: -199.619324 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -570.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512359 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -171.839 Base-Backbone interact. energy: 0.610 local terms energy: -215.836194 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -365.548290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.548290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.548290 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -90.569 Base-Backbone interact. energy: 1.420 local terms energy: -143.150149 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -227.714902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.714902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.714902 (E_RNA) where: Base-Base interactions energy: -87.758 where: short stacking energy: -63.285 Base-Backbone interact. energy: 1.540 local terms energy: -141.496241 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -4.447 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -882.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.128205 (E_RNA) where: Base-Base interactions energy: -607.962 where: short stacking energy: -263.881 Base-Backbone interact. energy: -0.476 local terms energy: -273.689931 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -893.884525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.884525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.884525 (E_RNA) where: Base-Base interactions energy: -614.993 where: short stacking energy: -269.505 Base-Backbone interact. energy: -0.668 local terms energy: -278.223286 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -840.094389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.094389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.094389 (E_RNA) where: Base-Base interactions energy: -570.443 where: short stacking energy: -242.577 Base-Backbone interact. energy: -0.203 local terms energy: -269.447967 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.050000 Total energy: -767.925191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.925191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.925191 (E_RNA) where: Base-Base interactions energy: -540.671 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.691 local terms energy: -226.563489 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -768.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.189466 (E_RNA) where: Base-Base interactions energy: -524.491 where: short stacking energy: -232.012 Base-Backbone interact. energy: 0.152 local terms energy: -243.850368 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.150000 Total energy: -608.545150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.545150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.545150 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -180.592 Base-Backbone interact. energy: 0.748 local terms energy: -219.601409 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.200000 Total energy: -593.659570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659570 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.559 local terms energy: -207.413538 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -555.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028215 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -163.778 Base-Backbone interact. energy: -1.214 local terms energy: -196.322602 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -433.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.303250 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.813 local terms energy: -177.264204 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -231.833497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833497 (E_RNA) where: Base-Base interactions energy: -83.028 where: short stacking energy: -74.294 Base-Backbone interact. energy: 2.696 local terms energy: -151.500803 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -4.262 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -903.936292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.936292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.936292 (E_RNA) where: Base-Base interactions energy: -616.893 where: short stacking energy: -253.801 Base-Backbone interact. energy: 0.178 local terms energy: -287.222257 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -864.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.365829 (E_RNA) where: Base-Base interactions energy: -579.520 where: short stacking energy: -247.875 Base-Backbone interact. energy: -0.855 local terms energy: -283.990794 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.000000 Total energy: -848.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.392957 (E_RNA) where: Base-Base interactions energy: -577.631 where: short stacking energy: -245.035 Base-Backbone interact. energy: -0.562 local terms energy: -270.200640 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -80.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -797.125995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.125995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.125995 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -237.897 Base-Backbone interact. energy: -0.149 local terms energy: -250.931374 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -760.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.079747 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -218.995 Base-Backbone interact. energy: -0.931 local terms energy: -228.064483 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.150000 Total energy: -601.548668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548668 (E_RNA) where: Base-Base interactions energy: -394.098 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.873 local terms energy: -206.577414 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -597.996242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996242 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -164.289 Base-Backbone interact. energy: -2.474 local terms energy: -223.449650 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.250000 Total energy: -540.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322853 (E_RNA) where: Base-Base interactions energy: -350.214 where: short stacking energy: -154.271 Base-Backbone interact. energy: -1.383 local terms energy: -188.726270 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -380.721699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.721699 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.966 local terms energy: -165.126576 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -211.226894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226894 (E_RNA) where: Base-Base interactions energy: -87.471 where: short stacking energy: -67.498 Base-Backbone interact. energy: 3.997 local terms energy: -127.752612 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: 8.530 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -902.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.084332 (E_RNA) where: Base-Base interactions energy: -620.985 where: short stacking energy: -258.036 Base-Backbone interact. energy: -0.826 local terms energy: -280.273176 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -85.041 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 0.950000 Total energy: -863.613928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.613928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.613928 (E_RNA) where: Base-Base interactions energy: -591.680 where: short stacking energy: -253.484 Base-Backbone interact. energy: -0.177 local terms energy: -271.756921 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -849.664219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.664219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.664219 (E_RNA) where: Base-Base interactions energy: -585.685 where: short stacking energy: -261.179 Base-Backbone interact. energy: -0.803 local terms energy: -263.176574 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -792.648346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.648346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.648346 (E_RNA) where: Base-Base interactions energy: -547.063 where: short stacking energy: -218.744 Base-Backbone interact. energy: -0.137 local terms energy: -245.448490 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -68.697 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -779.148528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.148528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.148528 (E_RNA) where: Base-Base interactions energy: -531.376 where: short stacking energy: -216.766 Base-Backbone interact. energy: -1.595 local terms energy: -246.177832 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -616.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.116888 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -185.500 Base-Backbone interact. energy: 0.013 local terms energy: -202.738366 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.200000 Total energy: -590.271524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271524 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -165.601 Base-Backbone interact. energy: -1.635 local terms energy: -201.888973 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -40.865 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -560.054489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054489 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -158.688 Base-Backbone interact. energy: 0.500 local terms energy: -214.059561 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -447.280184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.280184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.280184 (E_RNA) where: Base-Base interactions energy: -288.378 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.792 local terms energy: -158.110181 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -23.397 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -213.715803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715803 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.314 local terms energy: -148.739368 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: 4.518 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -900.710088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.710088 (E_RNA) where: Base-Base interactions energy: -630.233 where: short stacking energy: -274.427 Base-Backbone interact. energy: -1.288 local terms energy: -269.188773 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -84.718 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 0.950000 Total energy: -874.828045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.828045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.828045 (E_RNA) where: Base-Base interactions energy: -608.221 where: short stacking energy: -269.430 Base-Backbone interact. energy: 0.359 local terms energy: -266.966486 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -87.439 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.000000 Total energy: -876.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.593715 (E_RNA) where: Base-Base interactions energy: -599.864 where: short stacking energy: -250.171 Base-Backbone interact. energy: -0.994 local terms energy: -275.735769 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.050000 Total energy: -814.848288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.848288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.848288 (E_RNA) where: Base-Base interactions energy: -566.787 where: short stacking energy: -234.579 Base-Backbone interact. energy: -0.102 local terms energy: -247.959814 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -74.795 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -765.849561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.849561 (E_RNA) where: Base-Base interactions energy: -534.236 where: short stacking energy: -223.372 Base-Backbone interact. energy: -1.326 local terms energy: -230.288143 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.150000 Total energy: -624.865591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.865591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.865591 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -184.761 Base-Backbone interact. energy: -1.645 local terms energy: -211.282100 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.200000 Total energy: -568.271373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271373 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -164.800 Base-Backbone interact. energy: 1.178 local terms energy: -200.314432 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -579.852862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852862 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.958 local terms energy: -196.492335 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -448.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271199 (E_RNA) where: Base-Base interactions energy: -277.133 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.604 local terms energy: -169.534169 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -219.601460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.601460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601460 (E_RNA) where: Base-Base interactions energy: -83.674 where: short stacking energy: -58.892 Base-Backbone interact. energy: 1.511 local terms energy: -137.438025 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: 8.502 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -909.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.904093 (E_RNA) where: Base-Base interactions energy: -628.224 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.924 local terms energy: -280.756464 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 0.950000 Total energy: -868.983983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.983983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.983983 (E_RNA) where: Base-Base interactions energy: -583.666 where: short stacking energy: -244.796 Base-Backbone interact. energy: -0.816 local terms energy: -284.502416 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -85.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -858.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.772084 (E_RNA) where: Base-Base interactions energy: -587.568 where: short stacking energy: -257.843 Base-Backbone interact. energy: 1.040 local terms energy: -272.244523 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -81.372 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -799.426908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.426908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.426908 (E_RNA) where: Base-Base interactions energy: -538.790 where: short stacking energy: -243.682 Base-Backbone interact. energy: -2.032 local terms energy: -258.604665 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -770.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.194890 (E_RNA) where: Base-Base interactions energy: -527.773 where: short stacking energy: -227.187 Base-Backbone interact. energy: -2.021 local terms energy: -240.401114 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.150000 Total energy: -603.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501946 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.274 local terms energy: -219.423400 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.200000 Total energy: -591.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926760 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -169.603 Base-Backbone interact. energy: -3.134 local terms energy: -216.248102 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -627.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.049061 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.893 local terms energy: -205.575770 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -457.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.859491 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.779 local terms energy: -154.098469 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -217.791151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.791151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.791151 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -71.219 Base-Backbone interact. energy: 6.290 local terms energy: -148.471276 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -899.403141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.403141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.403141 (E_RNA) where: Base-Base interactions energy: -618.475 where: short stacking energy: -275.194 Base-Backbone interact. energy: -0.339 local terms energy: -280.588741 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -874.007968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.007968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.007968 (E_RNA) where: Base-Base interactions energy: -600.260 where: short stacking energy: -242.177 Base-Backbone interact. energy: -0.959 local terms energy: -272.788246 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -81.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -869.997230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.997230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.997230 (E_RNA) where: Base-Base interactions energy: -589.895 where: short stacking energy: -253.443 Base-Backbone interact. energy: -0.557 local terms energy: -279.544896 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.050000 Total energy: -787.986875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.986875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.986875 (E_RNA) where: Base-Base interactions energy: -535.512 where: short stacking energy: -232.219 Base-Backbone interact. energy: -1.147 local terms energy: -251.328314 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -775.258614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.258614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.258614 (E_RNA) where: Base-Base interactions energy: -525.123 where: short stacking energy: -223.995 Base-Backbone interact. energy: -0.508 local terms energy: -249.628240 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.150000 Total energy: -627.125659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.125659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.125659 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.190 local terms energy: -230.957495 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.200000 Total energy: -563.076111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076111 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -162.210 Base-Backbone interact. energy: -1.367 local terms energy: -190.924315 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -561.743589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743589 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -168.126 Base-Backbone interact. energy: -1.370 local terms energy: -182.773333 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -434.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.456822 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.648 local terms energy: -172.202385 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -229.225265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.225265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.225265 (E_RNA) where: Base-Base interactions energy: -83.836 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.960 local terms energy: -144.429369 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -901.123862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.123862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.123862 (E_RNA) where: Base-Base interactions energy: -628.879 where: short stacking energy: -253.669 Base-Backbone interact. energy: -0.767 local terms energy: -271.478427 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -879.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.623475 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -259.869 Base-Backbone interact. energy: -0.083 local terms energy: -283.134855 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -82.444 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.000000 Total energy: -886.606170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.606170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.606170 (E_RNA) where: Base-Base interactions energy: -612.062 where: short stacking energy: -248.547 Base-Backbone interact. energy: -1.527 local terms energy: -273.016507 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -83.367 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -773.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.753108 (E_RNA) where: Base-Base interactions energy: -531.980 where: short stacking energy: -233.120 Base-Backbone interact. energy: 1.189 local terms energy: -242.961757 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -756.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.046808 (E_RNA) where: Base-Base interactions energy: -517.664 where: short stacking energy: -218.432 Base-Backbone interact. energy: -2.124 local terms energy: -236.258122 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.150000 Total energy: -633.724825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.724825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.724825 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -181.985 Base-Backbone interact. energy: -1.000 local terms energy: -213.780282 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.200000 Total energy: -557.919325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919325 (E_RNA) where: Base-Base interactions energy: -354.761 where: short stacking energy: -159.054 Base-Backbone interact. energy: -1.345 local terms energy: -201.813208 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -38.721 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -598.179138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179138 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.025 local terms energy: -222.849291 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -420.990621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.990621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990621 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -125.184 Base-Backbone interact. energy: 1.726 local terms energy: -167.424646 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -222.425490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.425490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.425490 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -52.712 Base-Backbone interact. energy: 1.228 local terms energy: -156.893924 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: 5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -928.163627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.163627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.163627 (E_RNA) where: Base-Base interactions energy: -646.468 where: short stacking energy: -272.871 Base-Backbone interact. energy: 0.426 local terms energy: -282.121808 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -87.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -894.862970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.862970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.862970 (E_RNA) where: Base-Base interactions energy: -626.605 where: short stacking energy: -256.344 Base-Backbone interact. energy: 0.098 local terms energy: -268.355816 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.000000 Total energy: -854.562149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.562149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.562149 (E_RNA) where: Base-Base interactions energy: -590.137 where: short stacking energy: -237.733 Base-Backbone interact. energy: -1.773 local terms energy: -262.651931 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.050000 Total energy: -787.680085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.680085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.680085 (E_RNA) where: Base-Base interactions energy: -530.705 where: short stacking energy: -213.059 Base-Backbone interact. energy: 1.272 local terms energy: -258.247146 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -66.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -742.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.201838 (E_RNA) where: Base-Base interactions energy: -516.160 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.393 local terms energy: -225.648688 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.150000 Total energy: -647.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.536999 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -194.593 Base-Backbone interact. energy: 0.097 local terms energy: -224.551665 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -586.623823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623823 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.475 local terms energy: -199.938627 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -575.026115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026115 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.629 local terms energy: -198.680592 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -452.215564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.215564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215564 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.317 local terms energy: -194.996034 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -202.409243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.409243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.409243 (E_RNA) where: Base-Base interactions energy: -73.121 where: short stacking energy: -52.238 Base-Backbone interact. energy: -0.524 local terms energy: -128.765139 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: 15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -897.336273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.336273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.336273 (E_RNA) where: Base-Base interactions energy: -624.469 where: short stacking energy: -269.200 Base-Backbone interact. energy: -0.411 local terms energy: -272.455910 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -900.015599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.015599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.015599 (E_RNA) where: Base-Base interactions energy: -631.751 where: short stacking energy: -245.785 Base-Backbone interact. energy: -0.478 local terms energy: -267.786439 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -862.588654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.588654 (E_RNA) where: Base-Base interactions energy: -607.825 where: short stacking energy: -244.268 Base-Backbone interact. energy: -1.087 local terms energy: -253.676519 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -762.141465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.141465 (E_RNA) where: Base-Base interactions energy: -521.354 where: short stacking energy: -213.820 Base-Backbone interact. energy: -0.937 local terms energy: -239.850548 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -775.206884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.206884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.206884 (E_RNA) where: Base-Base interactions energy: -527.682 where: short stacking energy: -228.647 Base-Backbone interact. energy: -0.648 local terms energy: -246.876560 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -628.309185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.309185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.309185 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.826 local terms energy: -208.885812 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.200000 Total energy: -569.184575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184575 (E_RNA) where: Base-Base interactions energy: -361.060 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.889 local terms energy: -207.234895 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -567.824569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824569 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.965 local terms energy: -197.867555 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -416.257449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.257449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.257449 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -105.714 Base-Backbone interact. energy: -1.001 local terms energy: -170.929111 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -217.183276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183276 (E_RNA) where: Base-Base interactions energy: -88.118 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.767 local terms energy: -128.298157 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: 6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -904.078339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.078339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.078339 (E_RNA) where: Base-Base interactions energy: -616.432 where: short stacking energy: -253.610 Base-Backbone interact. energy: 0.137 local terms energy: -287.783508 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -911.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.580462 (E_RNA) where: Base-Base interactions energy: -644.557 where: short stacking energy: -258.983 Base-Backbone interact. energy: 0.825 local terms energy: -267.848896 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.000000 Total energy: -857.087835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.087835 (E_RNA) where: Base-Base interactions energy: -603.885 where: short stacking energy: -240.754 Base-Backbone interact. energy: -1.003 local terms energy: -252.200249 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -781.652768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.652768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.652768 (E_RNA) where: Base-Base interactions energy: -549.641 where: short stacking energy: -237.778 Base-Backbone interact. energy: -1.078 local terms energy: -230.933647 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -773.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.019075 (E_RNA) where: Base-Base interactions energy: -519.350 where: short stacking energy: -219.748 Base-Backbone interact. energy: -1.016 local terms energy: -252.652454 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.150000 Total energy: -591.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488051 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -179.991 Base-Backbone interact. energy: 0.112 local terms energy: -212.123444 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.200000 Total energy: -629.374326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.374326 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -185.429 Base-Backbone interact. energy: 0.109 local terms energy: -223.216925 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -516.237940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237940 (E_RNA) where: Base-Base interactions energy: -331.443 where: short stacking energy: -148.086 Base-Backbone interact. energy: 0.981 local terms energy: -185.775139 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -509.329769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329769 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.185 local terms energy: -196.895534 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -201.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.895703 (E_RNA) where: Base-Base interactions energy: -77.275 where: short stacking energy: -39.764 Base-Backbone interact. energy: 2.519 local terms energy: -127.139432 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: 8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -903.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.553333 (E_RNA) where: Base-Base interactions energy: -629.870 where: short stacking energy: -262.188 Base-Backbone interact. energy: -0.803 local terms energy: -272.880007 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -888.758197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.758197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.758197 (E_RNA) where: Base-Base interactions energy: -630.992 where: short stacking energy: -258.384 Base-Backbone interact. energy: -0.961 local terms energy: -256.805270 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.000000 Total energy: -856.719355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.719355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.719355 (E_RNA) where: Base-Base interactions energy: -599.523 where: short stacking energy: -234.017 Base-Backbone interact. energy: -0.273 local terms energy: -256.923948 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.050000 Total energy: -799.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.491424 (E_RNA) where: Base-Base interactions energy: -534.278 where: short stacking energy: -227.964 Base-Backbone interact. energy: 0.836 local terms energy: -266.048796 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -785.689534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.689534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.689534 (E_RNA) where: Base-Base interactions energy: -541.105 where: short stacking energy: -231.424 Base-Backbone interact. energy: -0.328 local terms energy: -244.256292 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -72.837 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.150000 Total energy: -652.835901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.835901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.835901 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -197.043 Base-Backbone interact. energy: -0.836 local terms energy: -224.762087 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.200000 Total energy: -620.500235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.500235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500235 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.747 local terms energy: -224.224955 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.250000 Total energy: -550.379103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.379103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379103 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.697 local terms energy: -185.062834 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -530.137797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137797 (E_RNA) where: Base-Base interactions energy: -336.507 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.657 local terms energy: -192.974395 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -229.640404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.640404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.640404 (E_RNA) where: Base-Base interactions energy: -110.508 where: short stacking energy: -75.766 Base-Backbone interact. energy: 0.585 local terms energy: -119.717656 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -903.850146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.850146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.850146 (E_RNA) where: Base-Base interactions energy: -618.300 where: short stacking energy: -271.828 Base-Backbone interact. energy: 0.516 local terms energy: -286.066845 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -895.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.942323 (E_RNA) where: Base-Base interactions energy: -614.809 where: short stacking energy: -267.404 Base-Backbone interact. energy: -0.056 local terms energy: -281.077843 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.000000 Total energy: -850.159740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.159740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.159740 (E_RNA) where: Base-Base interactions energy: -597.681 where: short stacking energy: -249.027 Base-Backbone interact. energy: -0.072 local terms energy: -252.406726 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.050000 Total energy: -776.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.464926 (E_RNA) where: Base-Base interactions energy: -530.508 where: short stacking energy: -216.710 Base-Backbone interact. energy: -0.942 local terms energy: -245.014546 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -762.864047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.864047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.864047 (E_RNA) where: Base-Base interactions energy: -524.395 where: short stacking energy: -222.581 Base-Backbone interact. energy: -0.275 local terms energy: -238.193914 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.150000 Total energy: -687.175247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.175247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.175247 (E_RNA) where: Base-Base interactions energy: -465.897 where: short stacking energy: -209.017 Base-Backbone interact. energy: -0.444 local terms energy: -220.834637 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -62.684 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -612.252304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252304 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -178.352 Base-Backbone interact. energy: -1.166 local terms energy: -208.719373 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -600.087150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087150 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -163.950 Base-Backbone interact. energy: -1.431 local terms energy: -209.959220 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -549.185014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.185014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185014 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.342 local terms energy: -203.118404 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -192.421000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421000 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -53.563 Base-Backbone interact. energy: 0.891 local terms energy: -122.852191 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: 13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -880.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.296003 (E_RNA) where: Base-Base interactions energy: -591.958 where: short stacking energy: -262.819 Base-Backbone interact. energy: -0.157 local terms energy: -288.181355 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -884.156208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.156208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.156208 (E_RNA) where: Base-Base interactions energy: -613.244 where: short stacking energy: -265.081 Base-Backbone interact. energy: -0.582 local terms energy: -270.329822 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -833.426795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.426795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.426795 (E_RNA) where: Base-Base interactions energy: -574.305 where: short stacking energy: -237.019 Base-Backbone interact. energy: -2.516 local terms energy: -256.605842 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.050000 Total energy: -810.992374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.992374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.992374 (E_RNA) where: Base-Base interactions energy: -559.494 where: short stacking energy: -226.996 Base-Backbone interact. energy: -3.546 local terms energy: -247.952769 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -805.119632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.119632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.119632 (E_RNA) where: Base-Base interactions energy: -541.501 where: short stacking energy: -237.499 Base-Backbone interact. energy: -1.095 local terms energy: -262.523121 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -699.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.835802 (E_RNA) where: Base-Base interactions energy: -481.955 where: short stacking energy: -209.515 Base-Backbone interact. energy: -1.102 local terms energy: -216.778097 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.200000 Total energy: -599.468724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468724 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -163.257 Base-Backbone interact. energy: 0.057 local terms energy: -224.071287 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -601.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985216 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.443 local terms energy: -205.428329 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -531.868664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.868664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868664 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.321 local terms energy: -203.770580 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -223.702577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.702577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.702577 (E_RNA) where: Base-Base interactions energy: -76.151 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.129 local terms energy: -147.422583 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -891.120319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.120319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.120319 (E_RNA) where: Base-Base interactions energy: -619.117 where: short stacking energy: -267.908 Base-Backbone interact. energy: -0.419 local terms energy: -271.585246 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -878.512885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.512885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.512885 (E_RNA) where: Base-Base interactions energy: -604.563 where: short stacking energy: -255.574 Base-Backbone interact. energy: -0.656 local terms energy: -273.293507 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -79.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -816.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.865140 (E_RNA) where: Base-Base interactions energy: -562.259 where: short stacking energy: -233.958 Base-Backbone interact. energy: -0.934 local terms energy: -253.671359 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.050000 Total energy: -809.430471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.430471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.430471 (E_RNA) where: Base-Base interactions energy: -556.108 where: short stacking energy: -224.423 Base-Backbone interact. energy: 0.267 local terms energy: -253.589625 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -792.015474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.015474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.015474 (E_RNA) where: Base-Base interactions energy: -544.067 where: short stacking energy: -236.867 Base-Backbone interact. energy: 1.257 local terms energy: -249.205155 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.150000 Total energy: -659.717061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.717061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.717061 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.852 local terms energy: -232.516136 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.200000 Total energy: -596.282883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.282883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282883 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -150.381 Base-Backbone interact. energy: -1.524 local terms energy: -202.807366 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -576.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807431 (E_RNA) where: Base-Base interactions energy: -375.788 where: short stacking energy: -158.202 Base-Backbone interact. energy: 0.611 local terms energy: -201.631102 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -567.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941857 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.634 local terms energy: -213.576158 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -225.937084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.937084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.937084 (E_RNA) where: Base-Base interactions energy: -91.568 where: short stacking energy: -69.473 Base-Backbone interact. energy: 1.298 local terms energy: -135.667482 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -893.462869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.462869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.462869 (E_RNA) where: Base-Base interactions energy: -621.319 where: short stacking energy: -269.281 Base-Backbone interact. energy: -1.884 local terms energy: -270.259625 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -872.697167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.697167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.697167 (E_RNA) where: Base-Base interactions energy: -593.737 where: short stacking energy: -257.022 Base-Backbone interact. energy: -0.424 local terms energy: -278.536352 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -835.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.789595 (E_RNA) where: Base-Base interactions energy: -569.623 where: short stacking energy: -248.134 Base-Backbone interact. energy: -0.576 local terms energy: -265.590900 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -807.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.288174 (E_RNA) where: Base-Base interactions energy: -559.570 where: short stacking energy: -240.162 Base-Backbone interact. energy: -1.530 local terms energy: -246.188955 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -779.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.946919 (E_RNA) where: Base-Base interactions energy: -538.108 where: short stacking energy: -230.046 Base-Backbone interact. energy: 0.238 local terms energy: -242.077320 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.150000 Total energy: -652.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.612824 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -180.669 Base-Backbone interact. energy: -0.255 local terms energy: -219.921449 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.200000 Total energy: -602.855798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.855798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855798 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -187.402 Base-Backbone interact. energy: -1.640 local terms energy: -198.517535 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -591.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878135 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -176.524 Base-Backbone interact. energy: -0.562 local terms energy: -195.367007 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -538.019180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.019180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019180 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.543 local terms energy: -177.387054 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -34.758 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -226.195505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.195505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.195505 (E_RNA) where: Base-Base interactions energy: -92.765 where: short stacking energy: -75.321 Base-Backbone interact. energy: 1.866 local terms energy: -135.296472 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -908.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.712872 (E_RNA) where: Base-Base interactions energy: -632.024 where: short stacking energy: -282.881 Base-Backbone interact. energy: -0.064 local terms energy: -276.624902 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -88.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -878.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.261873 (E_RNA) where: Base-Base interactions energy: -607.156 where: short stacking energy: -255.996 Base-Backbone interact. energy: -0.708 local terms energy: -270.398479 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.000000 Total energy: -822.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.142378 (E_RNA) where: Base-Base interactions energy: -561.673 where: short stacking energy: -253.486 Base-Backbone interact. energy: -0.520 local terms energy: -259.948718 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -74.034 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -804.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.646392 (E_RNA) where: Base-Base interactions energy: -546.564 where: short stacking energy: -233.257 Base-Backbone interact. energy: -1.513 local terms energy: -256.569590 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.100000 Total energy: -792.234613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.234613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.234613 (E_RNA) where: Base-Base interactions energy: -524.705 where: short stacking energy: -218.757 Base-Backbone interact. energy: -1.300 local terms energy: -266.230176 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.150000 Total energy: -650.009112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.009112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.009112 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -178.595 Base-Backbone interact. energy: 0.567 local terms energy: -218.552354 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.200000 Total energy: -597.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117381 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -183.377 Base-Backbone interact. energy: 2.449 local terms energy: -195.380182 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -592.703111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703111 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -161.662 Base-Backbone interact. energy: 0.527 local terms energy: -209.056329 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.504228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.504228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504228 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.814 local terms energy: -183.367615 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -227.153559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.153559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.153559 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.270 local terms energy: -139.879194 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -900.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.407062 (E_RNA) where: Base-Base interactions energy: -624.514 where: short stacking energy: -271.898 Base-Backbone interact. energy: -0.085 local terms energy: -275.808044 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -84.139 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -874.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.055640 (E_RNA) where: Base-Base interactions energy: -626.949 where: short stacking energy: -276.069 Base-Backbone interact. energy: -0.364 local terms energy: -246.742755 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -803.531820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.531820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.531820 (E_RNA) where: Base-Base interactions energy: -545.909 where: short stacking energy: -231.678 Base-Backbone interact. energy: -0.103 local terms energy: -257.519745 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.050000 Total energy: -823.276623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.276623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.276623 (E_RNA) where: Base-Base interactions energy: -563.367 where: short stacking energy: -233.483 Base-Backbone interact. energy: -1.287 local terms energy: -258.622409 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -765.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.424103 (E_RNA) where: Base-Base interactions energy: -537.103 where: short stacking energy: -228.678 Base-Backbone interact. energy: -0.899 local terms energy: -227.422085 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -621.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.125993 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -188.162 Base-Backbone interact. energy: 0.106 local terms energy: -206.179946 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -53.865 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -610.949945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.949945 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -165.146 Base-Backbone interact. energy: -1.976 local terms energy: -185.975767 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -595.514508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514508 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -184.900 Base-Backbone interact. energy: -0.573 local terms energy: -221.659234 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -483.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.634315 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.879 local terms energy: -184.665156 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -224.619601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.619601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.619601 (E_RNA) where: Base-Base interactions energy: -84.550 where: short stacking energy: -57.490 Base-Backbone interact. energy: -1.479 local terms energy: -138.590304 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -892.994688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.994688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.994688 (E_RNA) where: Base-Base interactions energy: -620.771 where: short stacking energy: -270.363 Base-Backbone interact. energy: -0.370 local terms energy: -271.853435 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -915.089950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.089950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.089950 (E_RNA) where: Base-Base interactions energy: -625.758 where: short stacking energy: -263.245 Base-Backbone interact. energy: 0.176 local terms energy: -289.508580 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.000000 Total energy: -805.166061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.166061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.166061 (E_RNA) where: Base-Base interactions energy: -546.180 where: short stacking energy: -215.829 Base-Backbone interact. energy: -1.163 local terms energy: -257.822598 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.050000 Total energy: -818.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.151501 (E_RNA) where: Base-Base interactions energy: -556.160 where: short stacking energy: -230.556 Base-Backbone interact. energy: -1.719 local terms energy: -260.273131 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -792.566362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.566362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.566362 (E_RNA) where: Base-Base interactions energy: -542.720 where: short stacking energy: -217.683 Base-Backbone interact. energy: 0.595 local terms energy: -250.441149 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.150000 Total energy: -590.938884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938884 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.966 local terms energy: -195.209581 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -606.744195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744195 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.350 local terms energy: -199.992689 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -635.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.271012 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -176.701 Base-Backbone interact. energy: 3.834 local terms energy: -221.833996 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -53.738 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -398.318269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.318269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318269 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -119.588 Base-Backbone interact. energy: 3.739 local terms energy: -152.437477 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -209.329181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.329181 (E_RNA) where: Base-Base interactions energy: -85.188 where: short stacking energy: -47.499 Base-Backbone interact. energy: -1.761 local terms energy: -122.380559 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: 15.614 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -894.033477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.033477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.033477 (E_RNA) where: Base-Base interactions energy: -617.495 where: short stacking energy: -252.887 Base-Backbone interact. energy: 0.118 local terms energy: -276.656685 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -81.750 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -878.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.250153 (E_RNA) where: Base-Base interactions energy: -602.011 where: short stacking energy: -247.877 Base-Backbone interact. energy: -0.825 local terms energy: -275.414337 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.000000 Total energy: -812.750599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.750599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.750599 (E_RNA) where: Base-Base interactions energy: -546.000 where: short stacking energy: -234.316 Base-Backbone interact. energy: -2.606 local terms energy: -264.144878 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -802.905169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.905169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.905169 (E_RNA) where: Base-Base interactions energy: -546.009 where: short stacking energy: -223.542 Base-Backbone interact. energy: 2.790 local terms energy: -259.685965 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.100000 Total energy: -812.276474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.276474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.276474 (E_RNA) where: Base-Base interactions energy: -564.531 where: short stacking energy: -234.124 Base-Backbone interact. energy: -1.355 local terms energy: -246.390752 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.150000 Total energy: -619.032950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.032950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.032950 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -188.929 Base-Backbone interact. energy: 0.263 local terms energy: -221.083665 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.200000 Total energy: -607.294310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294310 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -178.681 Base-Backbone interact. energy: -0.526 local terms energy: -203.363561 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -625.823634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.823634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.823634 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.105 local terms energy: -223.640977 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -440.325645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.325645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.325645 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -129.350 Base-Backbone interact. energy: -2.039 local terms energy: -174.340271 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -205.971938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.971938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.971938 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -46.887 Base-Backbone interact. energy: 0.229 local terms energy: -144.473820 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: 7.482 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -896.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.701258 (E_RNA) where: Base-Base interactions energy: -623.217 where: short stacking energy: -270.457 Base-Backbone interact. energy: -0.726 local terms energy: -272.758217 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -888.794831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.794831 (E_RNA) where: Base-Base interactions energy: -616.000 where: short stacking energy: -258.877 Base-Backbone interact. energy: -1.200 local terms energy: -271.594670 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.000000 Total energy: -825.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.361769 (E_RNA) where: Base-Base interactions energy: -553.134 where: short stacking energy: -230.663 Base-Backbone interact. energy: 3.791 local terms energy: -276.018426 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.050000 Total energy: -826.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.213124 (E_RNA) where: Base-Base interactions energy: -558.655 where: short stacking energy: -241.638 Base-Backbone interact. energy: -1.212 local terms energy: -266.345914 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.100000 Total energy: -806.022981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.022981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.022981 (E_RNA) where: Base-Base interactions energy: -545.184 where: short stacking energy: -224.341 Base-Backbone interact. energy: -2.546 local terms energy: -258.293265 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -73.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -616.134570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.134570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.134570 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -184.115 Base-Backbone interact. energy: -0.332 local terms energy: -224.781595 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.200000 Total energy: -582.146311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146311 (E_RNA) where: Base-Base interactions energy: -378.173 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.465 local terms energy: -203.508231 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -622.094552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.094552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094552 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -187.544 Base-Backbone interact. energy: 2.382 local terms energy: -211.376582 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -57.242 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -408.706154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.706154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.706154 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -92.320 Base-Backbone interact. energy: 0.763 local terms energy: -170.425932 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -194.850954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.850954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.850954 (E_RNA) where: Base-Base interactions energy: -61.048 where: short stacking energy: -44.217 Base-Backbone interact. energy: -1.742 local terms energy: -132.060282 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -899.895526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.895526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.895526 (E_RNA) where: Base-Base interactions energy: -619.772 where: short stacking energy: -267.274 Base-Backbone interact. energy: -0.131 local terms energy: -279.991894 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -917.391634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.391634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.391634 (E_RNA) where: Base-Base interactions energy: -643.545 where: short stacking energy: -268.375 Base-Backbone interact. energy: -0.592 local terms energy: -273.255451 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.000000 Total energy: -826.770198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.770198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.770198 (E_RNA) where: Base-Base interactions energy: -562.933 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.983 local terms energy: -264.820622 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.050000 Total energy: -833.285023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.285023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.285023 (E_RNA) where: Base-Base interactions energy: -582.508 where: short stacking energy: -244.418 Base-Backbone interact. energy: -1.099 local terms energy: -249.678707 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.100000 Total energy: -794.476576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.476576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.476576 (E_RNA) where: Base-Base interactions energy: -562.329 where: short stacking energy: -227.039 Base-Backbone interact. energy: -1.395 local terms energy: -230.753346 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -70.685 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -661.275332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275332 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -176.206 Base-Backbone interact. energy: 0.239 local terms energy: -227.631328 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.200000 Total energy: -585.546532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546532 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.635 local terms energy: -201.480683 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -628.766906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.766906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.766906 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -186.555 Base-Backbone interact. energy: -2.218 local terms energy: -196.127357 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -403.990751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.990751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.990751 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -111.167 Base-Backbone interact. energy: 0.994 local terms energy: -145.949722 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -216.174706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.174706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.174706 (E_RNA) where: Base-Base interactions energy: -82.717 where: short stacking energy: -51.992 Base-Backbone interact. energy: -1.729 local terms energy: -131.728349 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: 12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -919.227092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.227092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.227092 (E_RNA) where: Base-Base interactions energy: -643.112 where: short stacking energy: -259.695 Base-Backbone interact. energy: 2.595 local terms energy: -278.709629 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -83.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -888.655697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.655697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.655697 (E_RNA) where: Base-Base interactions energy: -610.405 where: short stacking energy: -263.781 Base-Backbone interact. energy: -1.065 local terms energy: -277.185478 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -83.464 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.000000 Total energy: -850.289446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.289446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.289446 (E_RNA) where: Base-Base interactions energy: -592.880 where: short stacking energy: -241.819 Base-Backbone interact. energy: 2.812 local terms energy: -260.221552 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.050000 Total energy: -825.033134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.033134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.033134 (E_RNA) where: Base-Base interactions energy: -561.450 where: short stacking energy: -249.610 Base-Backbone interact. energy: 1.895 local terms energy: -265.478191 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -77.305 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.100000 Total energy: -798.008288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.008288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.008288 (E_RNA) where: Base-Base interactions energy: -540.479 where: short stacking energy: -226.047 Base-Backbone interact. energy: -0.673 local terms energy: -256.855999 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -678.184934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.184934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.184934 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -195.712 Base-Backbone interact. energy: -1.436 local terms energy: -234.003153 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.200000 Total energy: -634.014568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.014568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.014568 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -188.192 Base-Backbone interact. energy: -0.248 local terms energy: -216.958702 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -62.242 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -552.536919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536919 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -148.259 Base-Backbone interact. energy: -1.624 local terms energy: -201.455033 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -405.560752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.560752 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -106.521 Base-Backbone interact. energy: -1.612 local terms energy: -148.301455 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -234.484881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484881 (E_RNA) where: Base-Base interactions energy: -87.485 where: short stacking energy: -61.756 Base-Backbone interact. energy: -1.254 local terms energy: -145.746652 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: 3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -907.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.211972 (E_RNA) where: Base-Base interactions energy: -635.539 where: short stacking energy: -264.274 Base-Backbone interact. energy: -1.311 local terms energy: -270.361673 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -87.312 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -896.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.818660 (E_RNA) where: Base-Base interactions energy: -624.451 where: short stacking energy: -267.228 Base-Backbone interact. energy: -0.621 local terms energy: -271.747224 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -846.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.612221 (E_RNA) where: Base-Base interactions energy: -565.932 where: short stacking energy: -238.592 Base-Backbone interact. energy: -0.815 local terms energy: -279.865862 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.050000 Total energy: -812.439906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.439906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.439906 (E_RNA) where: Base-Base interactions energy: -558.088 where: short stacking energy: -244.642 Base-Backbone interact. energy: 2.239 local terms energy: -256.590957 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -833.697089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.697089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.697089 (E_RNA) where: Base-Base interactions energy: -568.919 where: short stacking energy: -236.510 Base-Backbone interact. energy: -0.484 local terms energy: -264.294185 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -639.621442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.621442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.621442 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -205.582 Base-Backbone interact. energy: -1.063 local terms energy: -199.934377 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.200000 Total energy: -638.266007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266007 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -176.225 Base-Backbone interact. energy: 0.272 local terms energy: -237.959806 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -503.313211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.313211 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -151.191 Base-Backbone interact. energy: -1.446 local terms energy: -191.969766 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -391.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.604837 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.521 local terms energy: -169.780651 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -219.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436927 (E_RNA) where: Base-Base interactions energy: -92.487 where: short stacking energy: -53.651 Base-Backbone interact. energy: -0.221 local terms energy: -126.729108 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 11.329 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -901.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.284588 (E_RNA) where: Base-Base interactions energy: -628.216 where: short stacking energy: -267.510 Base-Backbone interact. energy: -2.339 local terms energy: -270.729608 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -897.527958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.527958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.527958 (E_RNA) where: Base-Base interactions energy: -602.387 where: short stacking energy: -256.620 Base-Backbone interact. energy: -0.588 local terms energy: -294.553001 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -88.281 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -820.995563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.995563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.995563 (E_RNA) where: Base-Base interactions energy: -565.234 where: short stacking energy: -256.743 Base-Backbone interact. energy: -0.884 local terms energy: -254.878122 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -78.371 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.050000 Total energy: -813.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.266277 (E_RNA) where: Base-Base interactions energy: -561.213 where: short stacking energy: -236.349 Base-Backbone interact. energy: -1.413 local terms energy: -250.640335 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.100000 Total energy: -834.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.361226 (E_RNA) where: Base-Base interactions energy: -574.032 where: short stacking energy: -249.405 Base-Backbone interact. energy: -1.592 local terms energy: -258.737743 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -677.180145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.180145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.180145 (E_RNA) where: Base-Base interactions energy: -455.313 where: short stacking energy: -206.403 Base-Backbone interact. energy: -0.896 local terms energy: -220.971058 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.200000 Total energy: -603.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581237 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.110 local terms energy: -202.490653 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -572.120360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120360 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -186.463 Base-Backbone interact. energy: -0.434 local terms energy: -187.421057 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -387.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.636777 (E_RNA) where: Base-Base interactions energy: -226.275 where: short stacking energy: -112.006 Base-Backbone interact. energy: -1.088 local terms energy: -160.273743 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -211.623248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.623248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.623248 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -65.238 Base-Backbone interact. energy: 1.100 local terms energy: -146.361762 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -919.688842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.688842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.688842 (E_RNA) where: Base-Base interactions energy: -649.294 where: short stacking energy: -278.847 Base-Backbone interact. energy: -0.155 local terms energy: -270.239371 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -81.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -896.564688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.564688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.564688 (E_RNA) where: Base-Base interactions energy: -624.605 where: short stacking energy: -264.142 Base-Backbone interact. energy: -0.303 local terms energy: -271.656990 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -842.479464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.479464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479464 (E_RNA) where: Base-Base interactions energy: -577.802 where: short stacking energy: -243.539 Base-Backbone interact. energy: 0.718 local terms energy: -265.395564 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.050000 Total energy: -829.886990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.886990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.886990 (E_RNA) where: Base-Base interactions energy: -570.912 where: short stacking energy: -244.945 Base-Backbone interact. energy: 1.301 local terms energy: -260.275839 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -779.556059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.556059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.556059 (E_RNA) where: Base-Base interactions energy: -541.509 where: short stacking energy: -232.484 Base-Backbone interact. energy: 1.241 local terms energy: -239.287301 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.150000 Total energy: -674.822332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.822332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.822332 (E_RNA) where: Base-Base interactions energy: -455.665 where: short stacking energy: -184.152 Base-Backbone interact. energy: 0.512 local terms energy: -219.669248 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -659.158562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.158562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.158562 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -182.338 Base-Backbone interact. energy: -0.338 local terms energy: -213.607210 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -576.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574807 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -177.827 Base-Backbone interact. energy: -2.348 local terms energy: -186.010468 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -412.193086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.193086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193086 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -134.173 Base-Backbone interact. energy: 2.912 local terms energy: -171.149256 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -208.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804456 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -53.971 Base-Backbone interact. energy: 0.998 local terms energy: -147.003687 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -919.120390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.120390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.120390 (E_RNA) where: Base-Base interactions energy: -634.654 where: short stacking energy: -272.895 Base-Backbone interact. energy: -0.545 local terms energy: -283.921553 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -85.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -912.011658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.011658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.011658 (E_RNA) where: Base-Base interactions energy: -631.755 where: short stacking energy: -257.894 Base-Backbone interact. energy: -1.259 local terms energy: -278.997926 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.000000 Total energy: -837.996701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.996701 (E_RNA) where: Base-Base interactions energy: -575.812 where: short stacking energy: -244.540 Base-Backbone interact. energy: 0.861 local terms energy: -263.045568 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -814.125461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.125461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.125461 (E_RNA) where: Base-Base interactions energy: -540.355 where: short stacking energy: -229.718 Base-Backbone interact. energy: 2.969 local terms energy: -276.738679 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -811.104932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.104932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.104932 (E_RNA) where: Base-Base interactions energy: -546.220 where: short stacking energy: -228.206 Base-Backbone interact. energy: 0.074 local terms energy: -264.958860 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -677.286711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.286711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.286711 (E_RNA) where: Base-Base interactions energy: -468.458 where: short stacking energy: -188.367 Base-Backbone interact. energy: -0.956 local terms energy: -207.872374 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.200000 Total energy: -678.978535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.978535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.978535 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -205.206 Base-Backbone interact. energy: -1.487 local terms energy: -232.395660 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -579.223689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223689 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.910 local terms energy: -200.053592 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -432.657994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.657994 (E_RNA) where: Base-Base interactions energy: -266.891 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.590 local terms energy: -165.176922 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -223.854398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.854398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854398 (E_RNA) where: Base-Base interactions energy: -81.222 where: short stacking energy: -64.485 Base-Backbone interact. energy: 1.115 local terms energy: -143.747591 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: 6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -928.276910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.276910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.276910 (E_RNA) where: Base-Base interactions energy: -634.345 where: short stacking energy: -268.730 Base-Backbone interact. energy: -0.185 local terms energy: -293.747314 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -88.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -899.719239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.719239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.719239 (E_RNA) where: Base-Base interactions energy: -633.255 where: short stacking energy: -264.151 Base-Backbone interact. energy: -0.222 local terms energy: -266.242308 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.000000 Total energy: -842.628270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.628270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.628270 (E_RNA) where: Base-Base interactions energy: -584.806 where: short stacking energy: -245.269 Base-Backbone interact. energy: -2.720 local terms energy: -255.101922 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -819.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.398569 (E_RNA) where: Base-Base interactions energy: -565.058 where: short stacking energy: -234.455 Base-Backbone interact. energy: -2.623 local terms energy: -251.717635 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -805.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.420126 (E_RNA) where: Base-Base interactions energy: -541.235 where: short stacking energy: -230.780 Base-Backbone interact. energy: -0.751 local terms energy: -263.434685 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.150000 Total energy: -693.539593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.539593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.539593 (E_RNA) where: Base-Base interactions energy: -465.147 where: short stacking energy: -180.345 Base-Backbone interact. energy: -0.545 local terms energy: -227.846729 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -665.820629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.820629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.820629 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -183.995 Base-Backbone interact. energy: 0.482 local terms energy: -231.502801 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -547.553326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.553326 (E_RNA) where: Base-Base interactions energy: -358.264 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.563 local terms energy: -188.726595 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -457.794615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.794615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794615 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.959 local terms energy: -198.189625 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -220.054056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.054056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.054056 (E_RNA) where: Base-Base interactions energy: -68.607 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.442 local terms energy: -151.004942 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -916.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.426474 (E_RNA) where: Base-Base interactions energy: -644.191 where: short stacking energy: -268.973 Base-Backbone interact. energy: -1.183 local terms energy: -271.052507 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -898.265343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.265343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.265343 (E_RNA) where: Base-Base interactions energy: -630.128 where: short stacking energy: -259.878 Base-Backbone interact. energy: 0.030 local terms energy: -268.167539 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -87.396 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.000000 Total energy: -844.907813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.907813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.907813 (E_RNA) where: Base-Base interactions energy: -572.656 where: short stacking energy: -250.923 Base-Backbone interact. energy: 2.639 local terms energy: -274.891273 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.050000 Total energy: -797.438712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.438712 (E_RNA) where: Base-Base interactions energy: -544.046 where: short stacking energy: -222.754 Base-Backbone interact. energy: -0.748 local terms energy: -252.644746 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -812.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.599534 (E_RNA) where: Base-Base interactions energy: -561.260 where: short stacking energy: -234.180 Base-Backbone interact. energy: 2.023 local terms energy: -253.362197 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -679.975702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.975702 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -179.041 Base-Backbone interact. energy: 0.075 local terms energy: -232.557572 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.200000 Total energy: -680.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.211866 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -205.154 Base-Backbone interact. energy: 1.144 local terms energy: -220.242331 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -561.024101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024101 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -168.821 Base-Backbone interact. energy: 5.050 local terms energy: -205.407938 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -381.421747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.421747 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.277 local terms energy: -170.186914 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -206.323240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.323240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.323240 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.038 local terms energy: -137.468688 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: 7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -912.324932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.324932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.324932 (E_RNA) where: Base-Base interactions energy: -641.283 where: short stacking energy: -272.158 Base-Backbone interact. energy: -0.545 local terms energy: -270.496538 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -877.195832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.195832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.195832 (E_RNA) where: Base-Base interactions energy: -612.970 where: short stacking energy: -257.031 Base-Backbone interact. energy: -0.808 local terms energy: -263.417730 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.000000 Total energy: -846.492192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.492192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.492192 (E_RNA) where: Base-Base interactions energy: -577.288 where: short stacking energy: -255.238 Base-Backbone interact. energy: -1.278 local terms energy: -267.926341 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.050000 Total energy: -806.707017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.707017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.707017 (E_RNA) where: Base-Base interactions energy: -556.168 where: short stacking energy: -236.167 Base-Backbone interact. energy: -0.622 local terms energy: -249.916944 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -794.303970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.303970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.303970 (E_RNA) where: Base-Base interactions energy: -547.326 where: short stacking energy: -244.179 Base-Backbone interact. energy: 3.366 local terms energy: -250.343605 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -705.161377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.161377 (E_RNA) where: Base-Base interactions energy: -480.890 where: short stacking energy: -186.127 Base-Backbone interact. energy: 0.594 local terms energy: -224.865682 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -50.949 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -675.247755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.247755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.247755 (E_RNA) where: Base-Base interactions energy: -454.120 where: short stacking energy: -190.919 Base-Backbone interact. energy: -0.910 local terms energy: -220.217952 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -600.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514534 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -159.680 Base-Backbone interact. energy: 2.029 local terms energy: -209.481163 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -358.390921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390921 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -98.579 Base-Backbone interact. energy: 2.047 local terms energy: -172.643204 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -240.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.513612 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.878 local terms energy: -164.156068 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -899.280684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.280684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.280684 (E_RNA) where: Base-Base interactions energy: -628.272 where: short stacking energy: -267.935 Base-Backbone interact. energy: 1.811 local terms energy: -272.819715 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -914.594955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.594955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.594955 (E_RNA) where: Base-Base interactions energy: -641.080 where: short stacking energy: -278.560 Base-Backbone interact. energy: -0.188 local terms energy: -273.326623 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -81.968 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -829.212963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.212963 (E_RNA) where: Base-Base interactions energy: -566.768 where: short stacking energy: -233.078 Base-Backbone interact. energy: -0.086 local terms energy: -262.359689 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.050000 Total energy: -828.605216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.605216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.605216 (E_RNA) where: Base-Base interactions energy: -576.614 where: short stacking energy: -242.132 Base-Backbone interact. energy: -1.323 local terms energy: -250.668775 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -787.346508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.346508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.346508 (E_RNA) where: Base-Base interactions energy: -548.285 where: short stacking energy: -220.650 Base-Backbone interact. energy: -1.854 local terms energy: -237.207588 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.150000 Total energy: -650.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.864177 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.779 local terms energy: -220.121326 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -655.676924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.676924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.676924 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -194.362 Base-Backbone interact. energy: -1.003 local terms energy: -218.187190 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -566.033063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033063 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.517 local terms energy: -204.087666 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -378.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.063215 (E_RNA) where: Base-Base interactions energy: -188.034 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.583 local terms energy: -189.445735 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -220.257241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.257241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.257241 (E_RNA) where: Base-Base interactions energy: -75.779 where: short stacking energy: -63.211 Base-Backbone interact. energy: 2.238 local terms energy: -146.716497 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -911.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.101661 (E_RNA) where: Base-Base interactions energy: -625.780 where: short stacking energy: -268.012 Base-Backbone interact. energy: -0.806 local terms energy: -284.515558 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -81.697 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -844.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.817086 (E_RNA) where: Base-Base interactions energy: -584.197 where: short stacking energy: -244.943 Base-Backbone interact. energy: -0.770 local terms energy: -259.849423 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -895.245665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.245665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.245665 (E_RNA) where: Base-Base interactions energy: -623.895 where: short stacking energy: -252.957 Base-Backbone interact. energy: -0.798 local terms energy: -270.553286 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.050000 Total energy: -833.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.824027 (E_RNA) where: Base-Base interactions energy: -561.115 where: short stacking energy: -241.418 Base-Backbone interact. energy: -1.348 local terms energy: -271.361044 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -82.312 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -800.705734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.705734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.705734 (E_RNA) where: Base-Base interactions energy: -549.379 where: short stacking energy: -228.786 Base-Backbone interact. energy: -0.685 local terms energy: -250.641235 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -671.097106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.097106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.097106 (E_RNA) where: Base-Base interactions energy: -475.434 where: short stacking energy: -195.241 Base-Backbone interact. energy: -0.596 local terms energy: -195.067532 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.200000 Total energy: -644.646295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.646295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.646295 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -184.330 Base-Backbone interact. energy: -1.235 local terms energy: -212.355449 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -550.523504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523504 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.983 local terms energy: -187.078930 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -383.495379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495379 (E_RNA) where: Base-Base interactions energy: -225.163 where: short stacking energy: -124.719 Base-Backbone interact. energy: -0.266 local terms energy: -158.065799 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -203.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.665680 (E_RNA) where: Base-Base interactions energy: -79.287 where: short stacking energy: -65.279 Base-Backbone interact. energy: -0.579 local terms energy: -123.798982 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -917.937372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.937372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.937372 (E_RNA) where: Base-Base interactions energy: -641.145 where: short stacking energy: -268.941 Base-Backbone interact. energy: -0.350 local terms energy: -276.442150 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 0.950000 Total energy: -868.848470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.848470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.848470 (E_RNA) where: Base-Base interactions energy: -598.669 where: short stacking energy: -255.242 Base-Backbone interact. energy: -1.170 local terms energy: -269.009582 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -873.564911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.564911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.564911 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -257.001 Base-Backbone interact. energy: -1.033 local terms energy: -263.910361 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -79.968 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -832.260437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.260437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.260437 (E_RNA) where: Base-Base interactions energy: -571.469 where: short stacking energy: -240.020 Base-Backbone interact. energy: -1.250 local terms energy: -259.541835 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -806.970672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.970672 (E_RNA) where: Base-Base interactions energy: -551.021 where: short stacking energy: -224.723 Base-Backbone interact. energy: -2.309 local terms energy: -253.640554 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -686.310526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.310526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.310526 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -201.613 Base-Backbone interact. energy: -0.210 local terms energy: -249.566542 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -643.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.114158 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -163.127 Base-Backbone interact. energy: -1.234 local terms energy: -210.082725 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -45.510 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -584.798148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798148 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.571 local terms energy: -187.165225 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -37.978 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -386.128820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.128820 (E_RNA) where: Base-Base interactions energy: -227.451 where: short stacking energy: -112.855 Base-Backbone interact. energy: -3.851 local terms energy: -154.827320 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -239.963620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.963620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.963620 (E_RNA) where: Base-Base interactions energy: -100.729 where: short stacking energy: -73.549 Base-Backbone interact. energy: 0.155 local terms energy: -139.389561 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -2.386 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -925.344499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.344499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.344499 (E_RNA) where: Base-Base interactions energy: -640.587 where: short stacking energy: -277.445 Base-Backbone interact. energy: -0.582 local terms energy: -284.175015 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -884.066670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.066670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.066670 (E_RNA) where: Base-Base interactions energy: -616.627 where: short stacking energy: -269.300 Base-Backbone interact. energy: -1.139 local terms energy: -266.300471 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.000000 Total energy: -818.510827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.510827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.510827 (E_RNA) where: Base-Base interactions energy: -564.913 where: short stacking energy: -231.071 Base-Backbone interact. energy: -0.566 local terms energy: -253.031495 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -805.115375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.115375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.115375 (E_RNA) where: Base-Base interactions energy: -557.814 where: short stacking energy: -233.511 Base-Backbone interact. energy: -0.715 local terms energy: -246.587059 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.100000 Total energy: -840.513310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.513310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.513310 (E_RNA) where: Base-Base interactions energy: -581.927 where: short stacking energy: -242.619 Base-Backbone interact. energy: -1.388 local terms energy: -257.199243 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.150000 Total energy: -653.314659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.314659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.314659 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.500 local terms energy: -210.588071 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.200000 Total energy: -648.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.054561 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -185.340 Base-Backbone interact. energy: -0.516 local terms energy: -199.519468 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -53.202 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -572.989782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989782 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.397 local terms energy: -176.111150 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -392.086831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.086831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.086831 (E_RNA) where: Base-Base interactions energy: -225.777 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.456 local terms energy: -165.853826 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -219.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.810148 (E_RNA) where: Base-Base interactions energy: -68.678 where: short stacking energy: -66.472 Base-Backbone interact. energy: -1.161 local terms energy: -149.971029 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: 5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -910.579445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.579445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.579445 (E_RNA) where: Base-Base interactions energy: -626.648 where: short stacking energy: -266.197 Base-Backbone interact. energy: -1.067 local terms energy: -282.864851 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -878.164156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.164156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.164156 (E_RNA) where: Base-Base interactions energy: -588.898 where: short stacking energy: -257.171 Base-Backbone interact. energy: 0.330 local terms energy: -289.596248 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -84.865 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -825.350084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.350084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.350084 (E_RNA) where: Base-Base interactions energy: -567.226 where: short stacking energy: -236.285 Base-Backbone interact. energy: 2.227 local terms energy: -260.351498 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.050000 Total energy: -797.150688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.150688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.150688 (E_RNA) where: Base-Base interactions energy: -545.897 where: short stacking energy: -232.677 Base-Backbone interact. energy: -0.782 local terms energy: -250.471693 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -65.119 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -801.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.023954 (E_RNA) where: Base-Base interactions energy: -549.910 where: short stacking energy: -222.904 Base-Backbone interact. energy: -0.840 local terms energy: -250.274525 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.150000 Total energy: -658.347937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.347937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.347937 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.379 local terms energy: -216.543273 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -636.674640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674640 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -178.435 Base-Backbone interact. energy: 0.616 local terms energy: -215.699276 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -603.053820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053820 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.374 local terms energy: -209.770322 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -389.469104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.469104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.469104 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -122.067 Base-Backbone interact. energy: 0.077 local terms energy: -164.421983 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -211.692485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.692485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.692485 (E_RNA) where: Base-Base interactions energy: -77.387 where: short stacking energy: -65.106 Base-Backbone interact. energy: 2.184 local terms energy: -136.488703 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: 5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -919.384410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.384410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.384410 (E_RNA) where: Base-Base interactions energy: -623.927 where: short stacking energy: -263.749 Base-Backbone interact. energy: -1.702 local terms energy: -293.755317 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -881.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.153145 (E_RNA) where: Base-Base interactions energy: -604.164 where: short stacking energy: -263.705 Base-Backbone interact. energy: -0.788 local terms energy: -276.200949 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -833.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.653936 (E_RNA) where: Base-Base interactions energy: -568.970 where: short stacking energy: -239.598 Base-Backbone interact. energy: -0.306 local terms energy: -264.377721 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -809.239038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.239038 (E_RNA) where: Base-Base interactions energy: -546.496 where: short stacking energy: -238.859 Base-Backbone interact. energy: -1.300 local terms energy: -261.442877 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -779.822521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.822521 (E_RNA) where: Base-Base interactions energy: -542.323 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.781 local terms energy: -236.718074 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.150000 Total energy: -684.694600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.694600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.694600 (E_RNA) where: Base-Base interactions energy: -463.404 where: short stacking energy: -193.289 Base-Backbone interact. energy: 1.716 local terms energy: -223.006459 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.200000 Total energy: -668.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.317826 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -199.398 Base-Backbone interact. energy: -0.663 local terms energy: -224.104198 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -596.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109656 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -174.562 Base-Backbone interact. energy: -1.404 local terms energy: -191.798096 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -393.496491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.496491 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -109.903 Base-Backbone interact. energy: -1.903 local terms energy: -161.334251 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -220.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.381669 (E_RNA) where: Base-Base interactions energy: -78.548 where: short stacking energy: -67.579 Base-Backbone interact. energy: -2.099 local terms energy: -139.735542 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -929.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.052764 (E_RNA) where: Base-Base interactions energy: -637.930 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.352 local terms energy: -290.770122 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -885.476164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.476164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.476164 (E_RNA) where: Base-Base interactions energy: -617.105 where: short stacking energy: -279.287 Base-Backbone interact. energy: -0.698 local terms energy: -267.673162 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -85.694 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.000000 Total energy: -837.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.070067 (E_RNA) where: Base-Base interactions energy: -562.572 where: short stacking energy: -250.885 Base-Backbone interact. energy: 0.666 local terms energy: -275.164599 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -813.848972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.848972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.848972 (E_RNA) where: Base-Base interactions energy: -567.270 where: short stacking energy: -239.176 Base-Backbone interact. energy: -0.755 local terms energy: -245.824082 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -771.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.739781 (E_RNA) where: Base-Base interactions energy: -533.659 where: short stacking energy: -225.950 Base-Backbone interact. energy: -0.545 local terms energy: -237.534943 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -660.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.406389 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -184.266 Base-Backbone interact. energy: -1.025 local terms energy: -219.168747 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -657.419110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.419110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.419110 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.457 local terms energy: -209.407657 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -564.118786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118786 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -149.989 Base-Backbone interact. energy: -1.000 local terms energy: -188.289909 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -432.347572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.347572 (E_RNA) where: Base-Base interactions energy: -264.230 where: short stacking energy: -135.248 Base-Backbone interact. energy: -1.137 local terms energy: -166.981170 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -237.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.880403 (E_RNA) where: Base-Base interactions energy: -91.770 where: short stacking energy: -60.190 Base-Backbone interact. energy: -1.013 local terms energy: -145.098010 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -917.229720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.229720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.229720 (E_RNA) where: Base-Base interactions energy: -629.396 where: short stacking energy: -263.956 Base-Backbone interact. energy: 0.477 local terms energy: -288.310212 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -890.329897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.329897 (E_RNA) where: Base-Base interactions energy: -600.816 where: short stacking energy: -253.808 Base-Backbone interact. energy: -0.171 local terms energy: -289.342818 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.000000 Total energy: -838.500172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.500172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.500172 (E_RNA) where: Base-Base interactions energy: -590.814 where: short stacking energy: -247.029 Base-Backbone interact. energy: -3.121 local terms energy: -244.565339 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -72.333 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -818.976067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.976067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.976067 (E_RNA) where: Base-Base interactions energy: -555.216 where: short stacking energy: -242.497 Base-Backbone interact. energy: 2.066 local terms energy: -265.826650 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -784.387223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.387223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.387223 (E_RNA) where: Base-Base interactions energy: -549.644 where: short stacking energy: -240.384 Base-Backbone interact. energy: -0.377 local terms energy: -234.366609 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.150000 Total energy: -698.147606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.147606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.147606 (E_RNA) where: Base-Base interactions energy: -476.422 where: short stacking energy: -206.196 Base-Backbone interact. energy: 0.909 local terms energy: -222.634661 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -662.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826989 (E_RNA) where: Base-Base interactions energy: -452.560 where: short stacking energy: -183.534 Base-Backbone interact. energy: -0.206 local terms energy: -210.060420 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -514.950759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950759 (E_RNA) where: Base-Base interactions energy: -330.750 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.233 local terms energy: -184.433710 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -422.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.770185 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -123.425 Base-Backbone interact. energy: 3.735 local terms energy: -183.856485 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -287.436708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.436708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.436708 (E_RNA) where: Base-Base interactions energy: -135.693 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.477 local terms energy: -151.266499 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -900.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.459941 (E_RNA) where: Base-Base interactions energy: -618.767 where: short stacking energy: -270.821 Base-Backbone interact. energy: -0.628 local terms energy: -281.065426 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -86.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -898.954361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.954361 (E_RNA) where: Base-Base interactions energy: -619.436 where: short stacking energy: -248.924 Base-Backbone interact. energy: -0.817 local terms energy: -278.700752 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -75.909 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.000000 Total energy: -810.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.872006 (E_RNA) where: Base-Base interactions energy: -550.203 where: short stacking energy: -227.163 Base-Backbone interact. energy: -2.449 local terms energy: -258.220337 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -69.817 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -810.434196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.434196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.434196 (E_RNA) where: Base-Base interactions energy: -554.696 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.466 local terms energy: -255.271926 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -774.929164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.929164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.929164 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -222.137 Base-Backbone interact. energy: -0.733 local terms energy: -239.883403 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.150000 Total energy: -746.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.131155 (E_RNA) where: Base-Base interactions energy: -506.244 where: short stacking energy: -201.041 Base-Backbone interact. energy: -2.858 local terms energy: -237.029434 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.200000 Total energy: -652.902262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.902262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.902262 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.158 local terms energy: -218.332062 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -539.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079730 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.376 local terms energy: -188.720908 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -29.840 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -393.574005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.574005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.574005 (E_RNA) where: Base-Base interactions energy: -229.904 where: short stacking energy: -107.384 Base-Backbone interact. energy: 0.143 local terms energy: -163.813606 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -10.784 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) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -232.456335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.456335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.456335 (E_RNA) where: Base-Base interactions energy: -77.938 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.335 local terms energy: -154.183368 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -897.296430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.296430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.296430 (E_RNA) where: Base-Base interactions energy: -615.897 where: short stacking energy: -264.999 Base-Backbone interact. energy: -0.195 local terms energy: -281.204861 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -87.372 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -844.394293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.394293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.394293 (E_RNA) where: Base-Base interactions energy: -562.158 where: short stacking energy: -237.568 Base-Backbone interact. energy: -1.561 local terms energy: -280.676115 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.000000 Total energy: -867.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.064396 (E_RNA) where: Base-Base interactions energy: -595.100 where: short stacking energy: -241.906 Base-Backbone interact. energy: -0.232 local terms energy: -271.731781 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.050000 Total energy: -825.634872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.634872 (E_RNA) where: Base-Base interactions energy: -576.263 where: short stacking energy: -239.348 Base-Backbone interact. energy: -0.383 local terms energy: -248.988643 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -737.187330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.187330 (E_RNA) where: Base-Base interactions energy: -524.893 where: short stacking energy: -207.773 Base-Backbone interact. energy: -0.570 local terms energy: -211.724951 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -731.115046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.115046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.115046 (E_RNA) where: Base-Base interactions energy: -485.606 where: short stacking energy: -207.593 Base-Backbone interact. energy: -2.198 local terms energy: -243.311078 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.200000 Total energy: -625.143672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.143672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.143672 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.909 local terms energy: -212.266155 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -415.376971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376971 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -97.885 Base-Backbone interact. energy: 0.514 local terms energy: -164.453681 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -459.976611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976611 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.186 local terms energy: -167.413045 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -234.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.083965 (E_RNA) where: Base-Base interactions energy: -105.089 where: short stacking energy: -66.742 Base-Backbone interact. energy: 0.735 local terms energy: -129.729893 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -859.168175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.168175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.168175 (E_RNA) where: Base-Base interactions energy: -587.299 where: short stacking energy: -257.016 Base-Backbone interact. energy: -1.589 local terms energy: -270.280137 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -73.329 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -877.775918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.775918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.775918 (E_RNA) where: Base-Base interactions energy: -602.090 where: short stacking energy: -255.579 Base-Backbone interact. energy: 0.059 local terms energy: -275.745703 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.000000 Total energy: -854.576590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.576590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.576590 (E_RNA) where: Base-Base interactions energy: -579.331 where: short stacking energy: -244.842 Base-Backbone interact. energy: -0.627 local terms energy: -274.618407 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -80.619 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -834.910012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.910012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.910012 (E_RNA) where: Base-Base interactions energy: -578.352 where: short stacking energy: -266.241 Base-Backbone interact. energy: 1.977 local terms energy: -258.535071 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -770.798855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.798855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.798855 (E_RNA) where: Base-Base interactions energy: -525.510 where: short stacking energy: -230.381 Base-Backbone interact. energy: -0.449 local terms energy: -244.839790 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -72.932 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -735.088429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.088429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.088429 (E_RNA) where: Base-Base interactions energy: -511.460 where: short stacking energy: -221.642 Base-Backbone interact. energy: 0.023 local terms energy: -223.651246 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.200000 Total energy: -615.993647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.993647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993647 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -183.784 Base-Backbone interact. energy: -0.503 local terms energy: -203.919847 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -417.804033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.804033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.804033 (E_RNA) where: Base-Base interactions energy: -238.127 where: short stacking energy: -118.345 Base-Backbone interact. energy: 0.211 local terms energy: -179.887938 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -411.430116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.430116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.430116 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.106 local terms energy: -164.832374 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -212.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735258 (E_RNA) where: Base-Base interactions energy: -73.729 where: short stacking energy: -60.641 Base-Backbone interact. energy: -1.558 local terms energy: -137.448541 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: 9.895 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -877.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.808899 (E_RNA) where: Base-Base interactions energy: -601.129 where: short stacking energy: -250.147 Base-Backbone interact. energy: -1.596 local terms energy: -275.083158 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -871.751226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.751226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.751226 (E_RNA) where: Base-Base interactions energy: -600.067 where: short stacking energy: -257.992 Base-Backbone interact. energy: -2.427 local terms energy: -269.256955 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -865.182772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.182772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.182772 (E_RNA) where: Base-Base interactions energy: -601.103 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.934 local terms energy: -263.146171 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -836.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.634838 (E_RNA) where: Base-Base interactions energy: -564.560 where: short stacking energy: -247.629 Base-Backbone interact. energy: -0.578 local terms energy: -271.496807 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -768.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.923496 (E_RNA) where: Base-Base interactions energy: -516.155 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.667 local terms energy: -252.101654 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.150000 Total energy: -711.275129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.275129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.275129 (E_RNA) where: Base-Base interactions energy: -487.236 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.071 local terms energy: -223.967926 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -675.651189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.651189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.651189 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -207.778 Base-Backbone interact. energy: 0.788 local terms energy: -237.742253 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -407.150538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.150538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.150538 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.434 local terms energy: -166.041507 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -351.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.701797 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -94.953 Base-Backbone interact. energy: -1.012 local terms energy: -151.195483 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -214.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.957932 (E_RNA) where: Base-Base interactions energy: -50.786 where: short stacking energy: -36.753 Base-Backbone interact. energy: -1.053 local terms energy: -163.118376 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -903.932567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.932567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.932567 (E_RNA) where: Base-Base interactions energy: -624.924 where: short stacking energy: -259.569 Base-Backbone interact. energy: -0.652 local terms energy: -278.355920 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 0.950000 Total energy: -861.232294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.232294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.232294 (E_RNA) where: Base-Base interactions energy: -596.950 where: short stacking energy: -258.091 Base-Backbone interact. energy: -1.477 local terms energy: -262.804832 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -840.178669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.178669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.178669 (E_RNA) where: Base-Base interactions energy: -586.649 where: short stacking energy: -251.503 Base-Backbone interact. energy: -0.483 local terms energy: -253.046592 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -856.449997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.449997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.449997 (E_RNA) where: Base-Base interactions energy: -601.438 where: short stacking energy: -247.481 Base-Backbone interact. energy: -0.050 local terms energy: -254.962115 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -75.805 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -764.461128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.461128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.461128 (E_RNA) where: Base-Base interactions energy: -526.209 where: short stacking energy: -224.325 Base-Backbone interact. energy: -2.105 local terms energy: -236.147710 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -757.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.605270 (E_RNA) where: Base-Base interactions energy: -516.789 where: short stacking energy: -217.669 Base-Backbone interact. energy: 2.343 local terms energy: -243.159296 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.200000 Total energy: -675.741434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.741434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.741434 (E_RNA) where: Base-Base interactions energy: -456.116 where: short stacking energy: -202.248 Base-Backbone interact. energy: -0.260 local terms energy: -219.364862 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -446.911214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.911214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.911214 (E_RNA) where: Base-Base interactions energy: -273.286 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.481 local terms energy: -173.143745 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -388.418584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.418584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.418584 (E_RNA) where: Base-Base interactions energy: -249.662 where: short stacking energy: -112.970 Base-Backbone interact. energy: -1.257 local terms energy: -137.499370 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -230.220969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.220969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.220969 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -72.571 Base-Backbone interact. energy: 1.091 local terms energy: -130.904980 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -895.295493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.295493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.295493 (E_RNA) where: Base-Base interactions energy: -612.953 where: short stacking energy: -250.702 Base-Backbone interact. energy: -1.670 local terms energy: -280.672521 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 0.950000 Total energy: -864.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.594524 (E_RNA) where: Base-Base interactions energy: -594.112 where: short stacking energy: -239.359 Base-Backbone interact. energy: -1.088 local terms energy: -269.394349 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -76.290 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -837.460675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.460675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.460675 (E_RNA) where: Base-Base interactions energy: -571.522 where: short stacking energy: -252.707 Base-Backbone interact. energy: -0.393 local terms energy: -265.545569 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -863.087176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.087176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.087176 (E_RNA) where: Base-Base interactions energy: -607.151 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.148 local terms energy: -255.787795 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -782.450772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.450772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.450772 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -242.191 Base-Backbone interact. energy: 2.217 local terms energy: -237.016974 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.150000 Total energy: -757.547112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.547112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.547112 (E_RNA) where: Base-Base interactions energy: -527.467 where: short stacking energy: -224.415 Base-Backbone interact. energy: -1.189 local terms energy: -228.891564 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -669.198184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.198184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.198184 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -186.716 Base-Backbone interact. energy: -0.263 local terms energy: -226.819452 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -444.733973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.733973 (E_RNA) where: Base-Base interactions energy: -262.689 where: short stacking energy: -131.460 Base-Backbone interact. energy: -1.937 local terms energy: -180.108438 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.300000 Total energy: -391.213856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.213856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213856 (E_RNA) where: Base-Base interactions energy: -232.697 where: short stacking energy: -118.794 Base-Backbone interact. energy: 1.328 local terms energy: -159.844241 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -219.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.560582 (E_RNA) where: Base-Base interactions energy: -89.043 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.305 local terms energy: -130.212201 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -894.709434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.709434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.709434 (E_RNA) where: Base-Base interactions energy: -623.744 where: short stacking energy: -264.297 Base-Backbone interact. energy: -1.562 local terms energy: -269.403319 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -866.652308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.652308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.652308 (E_RNA) where: Base-Base interactions energy: -603.499 where: short stacking energy: -249.149 Base-Backbone interact. energy: -2.471 local terms energy: -260.682434 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -889.389804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.389804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.389804 (E_RNA) where: Base-Base interactions energy: -622.079 where: short stacking energy: -261.240 Base-Backbone interact. energy: -1.014 local terms energy: -266.296217 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -80.608 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -805.986460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.986460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.986460 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -229.072 Base-Backbone interact. energy: -0.235 local terms energy: -251.500562 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -775.258011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.258011 (E_RNA) where: Base-Base interactions energy: -532.404 where: short stacking energy: -223.493 Base-Backbone interact. energy: 0.593 local terms energy: -243.446670 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.150000 Total energy: -733.226876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.226876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.226876 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -210.754 Base-Backbone interact. energy: 0.343 local terms energy: -240.433453 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.200000 Total energy: -646.632517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.632517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.632517 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.501 local terms energy: -210.953734 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -418.111413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.111413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.111413 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -112.190 Base-Backbone interact. energy: 1.185 local terms energy: -171.582057 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -414.861165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.861165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.861165 (E_RNA) where: Base-Base interactions energy: -242.808 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.701 local terms energy: -171.351757 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -22.630 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -221.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833530 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.297 local terms energy: -150.732827 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -896.396490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.396490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.396490 (E_RNA) where: Base-Base interactions energy: -627.398 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.381 local terms energy: -267.617586 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -85.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -927.395245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.395245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.395245 (E_RNA) where: Base-Base interactions energy: -646.215 where: short stacking energy: -264.108 Base-Backbone interact. energy: -0.412 local terms energy: -280.767597 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -84.932 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -875.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.300359 (E_RNA) where: Base-Base interactions energy: -606.490 where: short stacking energy: -259.636 Base-Backbone interact. energy: -0.887 local terms energy: -267.922646 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -77.149 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -839.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.046800 (E_RNA) where: Base-Base interactions energy: -590.739 where: short stacking energy: -255.362 Base-Backbone interact. energy: -0.372 local terms energy: -247.935725 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -761.135250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.135250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.135250 (E_RNA) where: Base-Base interactions energy: -519.724 where: short stacking energy: -217.712 Base-Backbone interact. energy: -0.218 local terms energy: -241.192513 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.150000 Total energy: -750.323804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.323804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.323804 (E_RNA) where: Base-Base interactions energy: -513.415 where: short stacking energy: -234.543 Base-Backbone interact. energy: -1.109 local terms energy: -235.800007 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -660.715129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.715129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.715129 (E_RNA) where: Base-Base interactions energy: -460.093 where: short stacking energy: -194.400 Base-Backbone interact. energy: -0.836 local terms energy: -199.786002 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -451.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664363 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.919 local terms energy: -195.171857 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -381.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212324 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.798 local terms energy: -176.348463 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -18.290 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -216.375898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.375898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.375898 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.481 local terms energy: -139.103461 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: 8.124 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -925.235424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.235424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.235424 (E_RNA) where: Base-Base interactions energy: -646.649 where: short stacking energy: -271.483 Base-Backbone interact. energy: -0.505 local terms energy: -278.080684 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -86.637 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 0.950000 Total energy: -885.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.924374 (E_RNA) where: Base-Base interactions energy: -617.618 where: short stacking energy: -278.743 Base-Backbone interact. energy: -2.447 local terms energy: -265.859510 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 1.000000 Total energy: -851.362912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.362912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.362912 (E_RNA) where: Base-Base interactions energy: -584.359 where: short stacking energy: -238.593 Base-Backbone interact. energy: -3.097 local terms energy: -263.907266 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -840.133078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.133078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.133078 (E_RNA) where: Base-Base interactions energy: -570.450 where: short stacking energy: -243.568 Base-Backbone interact. energy: -0.445 local terms energy: -269.238590 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -753.124255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124255 (E_RNA) where: Base-Base interactions energy: -517.016 where: short stacking energy: -225.934 Base-Backbone interact. energy: 0.094 local terms energy: -236.202476 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 1.150000 Total energy: -732.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.410304 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -201.306 Base-Backbone interact. energy: 1.908 local terms energy: -235.589658 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 1.200000 Total energy: -675.090034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.090034 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -191.323 Base-Backbone interact. energy: 0.412 local terms energy: -210.475567 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -461.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033744 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.933 local terms energy: -187.401790 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -343.410292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.410292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.410292 (E_RNA) where: Base-Base interactions energy: -168.396 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.979 local terms energy: -174.035706 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -234.102383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.102383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.102383 (E_RNA) where: Base-Base interactions energy: -83.612 where: short stacking energy: -65.740 Base-Backbone interact. energy: 0.337 local terms energy: -150.827397 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -906.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.180394 (E_RNA) where: Base-Base interactions energy: -613.151 where: short stacking energy: -264.229 Base-Backbone interact. energy: 0.062 local terms energy: -293.091295 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -84.402 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 0.950000 Total energy: -876.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.082331 (E_RNA) where: Base-Base interactions energy: -594.512 where: short stacking energy: -252.193 Base-Backbone interact. energy: -1.113 local terms energy: -280.456709 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.000000 Total energy: -830.306149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.306149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.306149 (E_RNA) where: Base-Base interactions energy: -572.772 where: short stacking energy: -238.528 Base-Backbone interact. energy: 1.905 local terms energy: -259.438842 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.050000 Total energy: -850.978634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.978634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.978634 (E_RNA) where: Base-Base interactions energy: -580.888 where: short stacking energy: -265.074 Base-Backbone interact. energy: -0.762 local terms energy: -269.328787 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -786.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.460425 (E_RNA) where: Base-Base interactions energy: -550.957 where: short stacking energy: -239.263 Base-Backbone interact. energy: -0.853 local terms energy: -234.650799 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.150000 Total energy: -750.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.007048 (E_RNA) where: Base-Base interactions energy: -512.374 where: short stacking energy: -208.582 Base-Backbone interact. energy: 0.894 local terms energy: -238.526807 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 1.200000 Total energy: -634.718855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.718855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.718855 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.223 local terms energy: -215.338140 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -464.967336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.967336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.967336 (E_RNA) where: Base-Base interactions energy: -292.783 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.201 local terms energy: -171.982915 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -27.099 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -396.591753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.591753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591753 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -103.234 Base-Backbone interact. energy: -2.015 local terms energy: -168.223083 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -219.601095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601095 (E_RNA) where: Base-Base interactions energy: -90.394 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.911 local terms energy: -128.295434 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -908.378925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.378925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.378925 (E_RNA) where: Base-Base interactions energy: -621.581 where: short stacking energy: -252.723 Base-Backbone interact. energy: -0.182 local terms energy: -286.616094 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -86.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -890.928388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.928388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.928388 (E_RNA) where: Base-Base interactions energy: -624.493 where: short stacking energy: -261.045 Base-Backbone interact. energy: -0.177 local terms energy: -266.257700 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -881.115600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.115600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.115600 (E_RNA) where: Base-Base interactions energy: -606.928 where: short stacking energy: -267.444 Base-Backbone interact. energy: -0.766 local terms energy: -273.421278 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -817.354054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.354054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.354054 (E_RNA) where: Base-Base interactions energy: -561.855 where: short stacking energy: -233.887 Base-Backbone interact. energy: -0.348 local terms energy: -255.151852 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -751.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.783081 (E_RNA) where: Base-Base interactions energy: -530.508 where: short stacking energy: -214.792 Base-Backbone interact. energy: 2.774 local terms energy: -224.048792 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -69.120 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -740.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.966588 (E_RNA) where: Base-Base interactions energy: -505.734 where: short stacking energy: -227.748 Base-Backbone interact. energy: -1.237 local terms energy: -233.995268 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.200000 Total energy: -641.424955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.424955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.424955 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -185.734 Base-Backbone interact. energy: -1.136 local terms energy: -214.570994 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -464.448749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448749 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -130.313 Base-Backbone interact. energy: 1.272 local terms energy: -198.865272 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -401.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572424 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -120.971 Base-Backbone interact. energy: 1.223 local terms energy: -149.268988 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -282.985222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.985222 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -84.437 Base-Backbone interact. energy: -1.263 local terms energy: -119.252450 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -913.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.482862 (E_RNA) where: Base-Base interactions energy: -633.627 where: short stacking energy: -252.951 Base-Backbone interact. energy: -1.637 local terms energy: -278.219574 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -876.598736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.598736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.598736 (E_RNA) where: Base-Base interactions energy: -598.804 where: short stacking energy: -244.955 Base-Backbone interact. energy: 0.409 local terms energy: -278.203748 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -889.688066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.688066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.688066 (E_RNA) where: Base-Base interactions energy: -607.420 where: short stacking energy: -253.927 Base-Backbone interact. energy: -1.598 local terms energy: -280.669766 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 1.050000 Total energy: -778.510035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.510035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.510035 (E_RNA) where: Base-Base interactions energy: -522.095 where: short stacking energy: -222.108 Base-Backbone interact. energy: -1.024 local terms energy: -255.391235 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -68.275 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -794.707842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.707842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.707842 (E_RNA) where: Base-Base interactions energy: -555.617 where: short stacking energy: -235.425 Base-Backbone interact. energy: -1.656 local terms energy: -237.433983 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -723.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.624420 (E_RNA) where: Base-Base interactions energy: -505.281 where: short stacking energy: -217.746 Base-Backbone interact. energy: -0.191 local terms energy: -218.152653 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -638.266151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.266151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266151 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -183.972 Base-Backbone interact. energy: -1.472 local terms energy: -219.476314 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -444.959504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959504 (E_RNA) where: Base-Base interactions energy: -288.552 where: short stacking energy: -131.229 Base-Backbone interact. energy: 0.392 local terms energy: -156.799365 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -344.569066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.569066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569066 (E_RNA) where: Base-Base interactions energy: -209.207 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.724 local terms energy: -134.637779 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -7.099 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -232.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.275144 (E_RNA) where: Base-Base interactions energy: -86.214 where: short stacking energy: -60.041 Base-Backbone interact. energy: -2.313 local terms energy: -143.747956 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: 11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -904.908264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.908264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.908264 (E_RNA) where: Base-Base interactions energy: -631.347 where: short stacking energy: -244.535 Base-Backbone interact. energy: -1.347 local terms energy: -272.213744 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -873.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.645007 (E_RNA) where: Base-Base interactions energy: -602.098 where: short stacking energy: -254.739 Base-Backbone interact. energy: -0.045 local terms energy: -271.501597 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.000000 Total energy: -876.615626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.615626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.615626 (E_RNA) where: Base-Base interactions energy: -605.687 where: short stacking energy: -255.763 Base-Backbone interact. energy: -0.224 local terms energy: -270.704126 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.050000 Total energy: -764.109448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.109448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.109448 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -237.462 Base-Backbone interact. energy: 0.395 local terms energy: -233.157969 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -795.531011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.531011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.531011 (E_RNA) where: Base-Base interactions energy: -542.455 where: short stacking energy: -251.530 Base-Backbone interact. energy: 0.852 local terms energy: -253.927982 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -762.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.404441 (E_RNA) where: Base-Base interactions energy: -507.364 where: short stacking energy: -218.955 Base-Backbone interact. energy: -0.762 local terms energy: -254.278753 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.200000 Total energy: -638.558307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.558307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.558307 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -175.876 Base-Backbone interact. energy: 1.728 local terms energy: -214.950830 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -425.514354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.514354 (E_RNA) where: Base-Base interactions energy: -249.614 where: short stacking energy: -102.574 Base-Backbone interact. energy: -1.131 local terms energy: -174.768606 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -21.139 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -359.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.569311 (E_RNA) where: Base-Base interactions energy: -211.540 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.525 local terms energy: -147.504509 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -230.614511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.614511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.614511 (E_RNA) where: Base-Base interactions energy: -75.760 where: short stacking energy: -53.076 Base-Backbone interact. energy: 0.951 local terms energy: -155.806283 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -903.994086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.994086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.994086 (E_RNA) where: Base-Base interactions energy: -622.353 where: short stacking energy: -255.667 Base-Backbone interact. energy: 0.632 local terms energy: -282.273269 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -867.380701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.380701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.380701 (E_RNA) where: Base-Base interactions energy: -590.058 where: short stacking energy: -250.649 Base-Backbone interact. energy: -1.332 local terms energy: -275.991109 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -83.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -864.749847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749847 (E_RNA) where: Base-Base interactions energy: -597.978 where: short stacking energy: -258.798 Base-Backbone interact. energy: -0.898 local terms energy: -265.873966 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -84.481 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.050000 Total energy: -799.733317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.733317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.733317 (E_RNA) where: Base-Base interactions energy: -539.971 where: short stacking energy: -238.186 Base-Backbone interact. energy: -0.449 local terms energy: -259.313816 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -731.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.038771 (E_RNA) where: Base-Base interactions energy: -492.396 where: short stacking energy: -220.179 Base-Backbone interact. energy: -1.102 local terms energy: -237.540951 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -782.776146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.776146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.776146 (E_RNA) where: Base-Base interactions energy: -539.687 where: short stacking energy: -211.695 Base-Backbone interact. energy: -0.362 local terms energy: -242.727272 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.200000 Total energy: -619.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.422626 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.501 local terms energy: -197.410402 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -399.015771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.015771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.015771 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -114.914 Base-Backbone interact. energy: -0.703 local terms energy: -171.075609 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.300000 Total energy: -440.861573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.861573 (E_RNA) where: Base-Base interactions energy: -276.145 where: short stacking energy: -125.001 Base-Backbone interact. energy: 1.980 local terms energy: -166.697077 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -206.064424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.064424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.064424 (E_RNA) where: Base-Base interactions energy: -75.281 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.496 local terms energy: -130.287321 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -887.985095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.985095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.985095 (E_RNA) where: Base-Base interactions energy: -636.038 where: short stacking energy: -259.719 Base-Backbone interact. energy: -0.742 local terms energy: -251.204877 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -875.634829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.634829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.634829 (E_RNA) where: Base-Base interactions energy: -606.220 where: short stacking energy: -258.578 Base-Backbone interact. energy: -0.354 local terms energy: -269.060605 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -81.630 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -864.566501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.566501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.566501 (E_RNA) where: Base-Base interactions energy: -609.288 where: short stacking energy: -255.665 Base-Backbone interact. energy: -0.236 local terms energy: -255.042543 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -780.424157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.424157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.424157 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -225.816 Base-Backbone interact. energy: 0.811 local terms energy: -256.134336 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -793.239555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.239555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.239555 (E_RNA) where: Base-Base interactions energy: -539.161 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.470 local terms energy: -252.608632 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -66.099 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -690.476003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.476003 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -201.261 Base-Backbone interact. energy: 0.347 local terms energy: -244.747760 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -55.085 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -609.672073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.672073 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -176.635 Base-Backbone interact. energy: -1.426 local terms energy: -198.296561 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -427.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.979795 (E_RNA) where: Base-Base interactions energy: -243.020 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.844 local terms energy: -184.115538 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -18.160 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -444.121331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.121331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.121331 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.032 local terms energy: -184.491391 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -223.962244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.962244 (E_RNA) where: Base-Base interactions energy: -73.843 where: short stacking energy: -56.736 Base-Backbone interact. energy: 1.083 local terms energy: -151.202159 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -913.756533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.756533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.756533 (E_RNA) where: Base-Base interactions energy: -623.123 where: short stacking energy: -270.761 Base-Backbone interact. energy: -1.307 local terms energy: -289.326266 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -86.487 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -891.394272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.394272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.394272 (E_RNA) where: Base-Base interactions energy: -613.052 where: short stacking energy: -257.852 Base-Backbone interact. energy: -0.129 local terms energy: -278.213191 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -841.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.199264 (E_RNA) where: Base-Base interactions energy: -565.102 where: short stacking energy: -256.394 Base-Backbone interact. energy: -0.152 local terms energy: -275.945351 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 1.050000 Total energy: -798.855982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.855982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.855982 (E_RNA) where: Base-Base interactions energy: -536.947 where: short stacking energy: -224.575 Base-Backbone interact. energy: 1.209 local terms energy: -263.118200 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -72.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -779.860748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.860748 (E_RNA) where: Base-Base interactions energy: -514.206 where: short stacking energy: -213.755 Base-Backbone interact. energy: 0.593 local terms energy: -266.247138 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 1.150000 Total energy: -673.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.991938 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -189.650 Base-Backbone interact. energy: 1.121 local terms energy: -242.899504 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -662.358753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.358753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.358753 (E_RNA) where: Base-Base interactions energy: -475.564 where: short stacking energy: -193.019 Base-Backbone interact. energy: 0.684 local terms energy: -187.478529 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -47.157 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -417.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.110392 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -115.558 Base-Backbone interact. energy: 1.232 local terms energy: -164.339330 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -453.805526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.805526 (E_RNA) where: Base-Base interactions energy: -272.840 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.541 local terms energy: -180.424176 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -222.296427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.296427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.296427 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.475 local terms energy: -136.737120 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -914.584375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.584375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.584375 (E_RNA) where: Base-Base interactions energy: -638.148 where: short stacking energy: -260.830 Base-Backbone interact. energy: -1.669 local terms energy: -274.767698 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -884.439357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.439357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.439357 (E_RNA) where: Base-Base interactions energy: -613.837 where: short stacking energy: -251.644 Base-Backbone interact. energy: -0.318 local terms energy: -270.284907 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -79.703 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.000000 Total energy: -840.824152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.824152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.824152 (E_RNA) where: Base-Base interactions energy: -581.742 where: short stacking energy: -253.930 Base-Backbone interact. energy: -0.089 local terms energy: -258.992732 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.050000 Total energy: -779.946409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.946409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.946409 (E_RNA) where: Base-Base interactions energy: -530.332 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.556 local terms energy: -249.059019 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -74.064 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -778.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.743424 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.950 local terms energy: -246.071768 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -641.600238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.600238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.600238 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -157.178 Base-Backbone interact. energy: 0.236 local terms energy: -220.793980 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.200000 Total energy: -693.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.124185 (E_RNA) where: Base-Base interactions energy: -454.104 where: short stacking energy: -196.557 Base-Backbone interact. energy: -0.324 local terms energy: -238.695501 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -409.048601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.048601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.048601 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -116.047 Base-Backbone interact. energy: 2.541 local terms energy: -181.598861 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -457.877128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877128 (E_RNA) where: Base-Base interactions energy: -274.646 where: short stacking energy: -123.626 Base-Backbone interact. energy: 2.602 local terms energy: -185.832984 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -35.290 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -203.076514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.076514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.076514 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.070 local terms energy: -136.889619 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -905.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.536412 (E_RNA) where: Base-Base interactions energy: -637.208 where: short stacking energy: -262.704 Base-Backbone interact. energy: -1.293 local terms energy: -267.035518 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -855.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.931789 (E_RNA) where: Base-Base interactions energy: -583.810 where: short stacking energy: -240.763 Base-Backbone interact. energy: -1.105 local terms energy: -271.017446 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -876.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.581277 (E_RNA) where: Base-Base interactions energy: -608.471 where: short stacking energy: -270.121 Base-Backbone interact. energy: -0.280 local terms energy: -267.830568 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -88.837 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 1.050000 Total energy: -819.411565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.411565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.411565 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -247.569 Base-Backbone interact. energy: -1.606 local terms energy: -257.889676 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -766.928215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.928215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.928215 (E_RNA) where: Base-Base interactions energy: -528.763 where: short stacking energy: -214.681 Base-Backbone interact. energy: 0.548 local terms energy: -238.713608 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -62.246 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -634.934157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.934157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.934157 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -189.359 Base-Backbone interact. energy: -0.768 local terms energy: -219.476323 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -48.579 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -635.748657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.748657 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -177.493 Base-Backbone interact. energy: -2.093 local terms energy: -199.230021 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -438.508182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.508182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.508182 (E_RNA) where: Base-Base interactions energy: -266.988 where: short stacking energy: -124.888 Base-Backbone interact. energy: 1.012 local terms energy: -172.531860 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -400.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.074321 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.911 local terms energy: -156.958477 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -228.573497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.573497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.573497 (E_RNA) where: Base-Base interactions energy: -78.213 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.467 local terms energy: -149.893463 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -919.256083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.256083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.256083 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -262.358 Base-Backbone interact. energy: -0.223 local terms energy: -287.039532 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -85.883 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -859.499568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.499568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.499568 (E_RNA) where: Base-Base interactions energy: -602.317 where: short stacking energy: -257.337 Base-Backbone interact. energy: 0.469 local terms energy: -257.651126 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -870.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.588985 (E_RNA) where: Base-Base interactions energy: -604.508 where: short stacking energy: -248.914 Base-Backbone interact. energy: 0.001 local terms energy: -266.081603 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -813.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.946863 (E_RNA) where: Base-Base interactions energy: -564.313 where: short stacking energy: -241.296 Base-Backbone interact. energy: 4.441 local terms energy: -254.074372 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -785.118785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.118785 (E_RNA) where: Base-Base interactions energy: -525.924 where: short stacking energy: -229.028 Base-Backbone interact. energy: -0.741 local terms energy: -258.454072 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -79.173 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -666.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.495162 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -193.593 Base-Backbone interact. energy: -0.243 local terms energy: -227.073339 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 1.200000 Total energy: -637.617825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.617825 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -190.175 Base-Backbone interact. energy: -1.925 local terms energy: -223.713022 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -442.138768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.138768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.138768 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -126.297 Base-Backbone interact. energy: -1.254 local terms energy: -173.594964 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 1.300000 Total energy: -406.349065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349065 (E_RNA) where: Base-Base interactions energy: -238.701 where: short stacking energy: -111.758 Base-Backbone interact. energy: -1.229 local terms energy: -166.419089 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -213.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989841 (E_RNA) where: Base-Base interactions energy: -87.903 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.700 local terms energy: -125.386954 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: 7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -900.602040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.602040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.602040 (E_RNA) where: Base-Base interactions energy: -641.581 where: short stacking energy: -242.252 Base-Backbone interact. energy: 0.429 local terms energy: -259.450695 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -889.015643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.015643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.015643 (E_RNA) where: Base-Base interactions energy: -607.152 where: short stacking energy: -259.529 Base-Backbone interact. energy: -0.450 local terms energy: -281.413785 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -83.540 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -837.163414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.163414 (E_RNA) where: Base-Base interactions energy: -574.812 where: short stacking energy: -243.480 Base-Backbone interact. energy: -0.554 local terms energy: -261.797844 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.050000 Total energy: -804.490073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.490073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.490073 (E_RNA) where: Base-Base interactions energy: -543.087 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.665 local terms energy: -260.738335 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -73.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -795.400905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.400905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.400905 (E_RNA) where: Base-Base interactions energy: -557.814 where: short stacking energy: -237.976 Base-Backbone interact. energy: -1.583 local terms energy: -236.003500 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.150000 Total energy: -706.904153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.904153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.904153 (E_RNA) where: Base-Base interactions energy: -488.251 where: short stacking energy: -201.425 Base-Backbone interact. energy: -0.401 local terms energy: -218.252559 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.200000 Total energy: -652.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.417379 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.826 local terms energy: -207.111049 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -41.111 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -432.816026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.816026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.816026 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -119.078 Base-Backbone interact. energy: -1.027 local terms energy: -180.973068 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -413.827632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827632 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.857 local terms energy: -153.468387 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -215.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.929888 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -72.814 Base-Backbone interact. energy: -1.229 local terms energy: -143.487612 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -900.454099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.454099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.454099 (E_RNA) where: Base-Base interactions energy: -629.995 where: short stacking energy: -262.839 Base-Backbone interact. energy: -0.885 local terms energy: -269.573890 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -82.414 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -876.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.561609 (E_RNA) where: Base-Base interactions energy: -608.048 where: short stacking energy: -249.424 Base-Backbone interact. energy: -2.069 local terms energy: -266.444539 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.000000 Total energy: -832.385457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.385457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.385457 (E_RNA) where: Base-Base interactions energy: -580.152 where: short stacking energy: -241.400 Base-Backbone interact. energy: 0.033 local terms energy: -252.267099 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.050000 Total energy: -801.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.254839 (E_RNA) where: Base-Base interactions energy: -550.711 where: short stacking energy: -244.986 Base-Backbone interact. energy: -0.326 local terms energy: -250.217969 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -794.191423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.191423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.191423 (E_RNA) where: Base-Base interactions energy: -537.926 where: short stacking energy: -231.263 Base-Backbone interact. energy: -1.452 local terms energy: -254.814177 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.150000 Total energy: -706.577943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.577943 (E_RNA) where: Base-Base interactions energy: -467.379 where: short stacking energy: -210.130 Base-Backbone interact. energy: 1.846 local terms energy: -241.044941 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.200000 Total energy: -679.128268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.128268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.128268 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -179.815 Base-Backbone interact. energy: -1.892 local terms energy: -237.943786 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -54.032 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -433.793319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.793319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.793319 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.141 local terms energy: -167.508832 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -416.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.593428 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.437 local terms energy: -153.772071 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -207.824872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.824872 (E_RNA) where: Base-Base interactions energy: -69.923 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.258 local terms energy: -137.643669 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -891.900943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.900943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.900943 (E_RNA) where: Base-Base interactions energy: -618.692 where: short stacking energy: -269.307 Base-Backbone interact. energy: -1.096 local terms energy: -272.112344 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -899.014275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.014275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.014275 (E_RNA) where: Base-Base interactions energy: -620.425 where: short stacking energy: -250.631 Base-Backbone interact. energy: -0.529 local terms energy: -278.061092 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -833.393025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.393025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.393025 (E_RNA) where: Base-Base interactions energy: -565.076 where: short stacking energy: -246.515 Base-Backbone interact. energy: -1.361 local terms energy: -266.955901 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -809.099056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.099056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.099056 (E_RNA) where: Base-Base interactions energy: -572.498 where: short stacking energy: -248.481 Base-Backbone interact. energy: -1.585 local terms energy: -235.016593 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.100000 Total energy: -783.832646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.832646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.832646 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.305 local terms energy: -251.816628 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.150000 Total energy: -717.054816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.054816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.054816 (E_RNA) where: Base-Base interactions energy: -483.396 where: short stacking energy: -208.892 Base-Backbone interact. energy: -1.234 local terms energy: -232.424536 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -58.160 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -692.244408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.244408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.244408 (E_RNA) where: Base-Base interactions energy: -450.235 where: short stacking energy: -190.541 Base-Backbone interact. energy: -1.144 local terms energy: -240.865666 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -478.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027161 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.519 local terms energy: -176.978713 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.300000 Total energy: -423.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715228 (E_RNA) where: Base-Base interactions energy: -237.028 where: short stacking energy: -109.773 Base-Backbone interact. energy: 0.727 local terms energy: -187.413649 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -225.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076647 (E_RNA) where: Base-Base interactions energy: -61.122 where: short stacking energy: -55.298 Base-Backbone interact. energy: 0.160 local terms energy: -164.115147 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -903.087360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.087360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.087360 (E_RNA) where: Base-Base interactions energy: -608.861 where: short stacking energy: -265.022 Base-Backbone interact. energy: -1.393 local terms energy: -292.833924 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -888.022190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.022190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.022190 (E_RNA) where: Base-Base interactions energy: -604.009 where: short stacking energy: -260.579 Base-Backbone interact. energy: -1.254 local terms energy: -282.759615 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.000000 Total energy: -819.243677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.243677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.243677 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -237.151 Base-Backbone interact. energy: -0.818 local terms energy: -264.217452 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -791.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.335996 (E_RNA) where: Base-Base interactions energy: -545.919 where: short stacking energy: -231.461 Base-Backbone interact. energy: 0.113 local terms energy: -245.529476 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -802.091951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.091951 (E_RNA) where: Base-Base interactions energy: -528.092 where: short stacking energy: -242.398 Base-Backbone interact. energy: -0.154 local terms energy: -273.845865 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.150000 Total energy: -710.198627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.198627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.198627 (E_RNA) where: Base-Base interactions energy: -472.468 where: short stacking energy: -208.941 Base-Backbone interact. energy: -0.049 local terms energy: -237.681578 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.200000 Total energy: -709.125133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.125133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.125133 (E_RNA) where: Base-Base interactions energy: -487.711 where: short stacking energy: -200.168 Base-Backbone interact. energy: -1.639 local terms energy: -219.774928 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -490.116922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116922 (E_RNA) where: Base-Base interactions energy: -280.926 where: short stacking energy: -131.766 Base-Backbone interact. energy: -1.214 local terms energy: -207.976342 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -427.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.959565 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.122 local terms energy: -183.042915 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -210.288008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288008 (E_RNA) where: Base-Base interactions energy: -81.909 where: short stacking energy: -66.958 Base-Backbone interact. energy: 0.092 local terms energy: -128.470976 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -905.394593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.394593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.394593 (E_RNA) where: Base-Base interactions energy: -627.427 where: short stacking energy: -272.918 Base-Backbone interact. energy: -0.008 local terms energy: -277.959543 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -79.348 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -872.773326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.773326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.773326 (E_RNA) where: Base-Base interactions energy: -606.276 where: short stacking energy: -253.990 Base-Backbone interact. energy: 0.930 local terms energy: -267.427234 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.000000 Total energy: -820.814037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.814037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.814037 (E_RNA) where: Base-Base interactions energy: -544.934 where: short stacking energy: -238.448 Base-Backbone interact. energy: -0.196 local terms energy: -275.684165 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -79.893 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -787.426279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.426279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.426279 (E_RNA) where: Base-Base interactions energy: -543.987 where: short stacking energy: -233.023 Base-Backbone interact. energy: 0.578 local terms energy: -244.017909 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.100000 Total energy: -800.649076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.649076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.649076 (E_RNA) where: Base-Base interactions energy: -541.947 where: short stacking energy: -258.072 Base-Backbone interact. energy: -0.011 local terms energy: -258.690934 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -691.944872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.944872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.944872 (E_RNA) where: Base-Base interactions energy: -463.551 where: short stacking energy: -209.306 Base-Backbone interact. energy: -0.629 local terms energy: -227.764927 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.200000 Total energy: -694.184156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.184156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.184156 (E_RNA) where: Base-Base interactions energy: -479.463 where: short stacking energy: -190.270 Base-Backbone interact. energy: 5.031 local terms energy: -219.752789 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -56.077 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -452.117745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.117745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.117745 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -118.562 Base-Backbone interact. energy: -1.869 local terms energy: -181.698411 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.300000 Total energy: -390.223780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.223780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.223780 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -109.697 Base-Backbone interact. energy: 0.474 local terms energy: -159.062773 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -11.348 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -229.199328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199328 (E_RNA) where: Base-Base interactions energy: -80.284 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.779 local terms energy: -148.136438 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: 12.232 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -899.793224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.793224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.793224 (E_RNA) where: Base-Base interactions energy: -620.374 where: short stacking energy: -280.869 Base-Backbone interact. energy: -0.041 local terms energy: -279.378215 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 0.950000 Total energy: -869.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.141553 (E_RNA) where: Base-Base interactions energy: -597.185 where: short stacking energy: -241.593 Base-Backbone interact. energy: -1.230 local terms energy: -270.726481 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.000000 Total energy: -833.957033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.957033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.957033 (E_RNA) where: Base-Base interactions energy: -565.537 where: short stacking energy: -241.968 Base-Backbone interact. energy: 0.797 local terms energy: -269.216650 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -74.608 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -791.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.876348 (E_RNA) where: Base-Base interactions energy: -534.507 where: short stacking energy: -227.011 Base-Backbone interact. energy: -1.709 local terms energy: -255.660289 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.100000 Total energy: -792.563062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.563062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.563062 (E_RNA) where: Base-Base interactions energy: -531.635 where: short stacking energy: -236.175 Base-Backbone interact. energy: -0.636 local terms energy: -260.291801 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.150000 Total energy: -713.539934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.539934 (E_RNA) where: Base-Base interactions energy: -474.668 where: short stacking energy: -215.643 Base-Backbone interact. energy: 0.035 local terms energy: -238.906635 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -728.985746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.985746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.985746 (E_RNA) where: Base-Base interactions energy: -494.012 where: short stacking energy: -207.088 Base-Backbone interact. energy: -1.294 local terms energy: -233.679927 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -482.908069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.908069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908069 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -138.432 Base-Backbone interact. energy: 1.253 local terms energy: -190.364795 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -403.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.839436 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.564 local terms energy: -164.382033 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -205.801230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801230 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -47.314 Base-Backbone interact. energy: 0.926 local terms energy: -137.486477 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: 18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -896.579151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.579151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.579151 (E_RNA) where: Base-Base interactions energy: -632.016 where: short stacking energy: -274.156 Base-Backbone interact. energy: -0.100 local terms energy: -264.463661 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -873.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.107097 (E_RNA) where: Base-Base interactions energy: -605.490 where: short stacking energy: -248.764 Base-Backbone interact. energy: -2.727 local terms energy: -264.889296 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -822.674930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.674930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.674930 (E_RNA) where: Base-Base interactions energy: -552.487 where: short stacking energy: -243.889 Base-Backbone interact. energy: -0.981 local terms energy: -269.206204 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.050000 Total energy: -798.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.536640 (E_RNA) where: Base-Base interactions energy: -543.824 where: short stacking energy: -237.540 Base-Backbone interact. energy: -0.087 local terms energy: -254.624914 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -772.395498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.395498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.395498 (E_RNA) where: Base-Base interactions energy: -528.396 where: short stacking energy: -241.512 Base-Backbone interact. energy: -0.373 local terms energy: -243.626287 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.150000 Total energy: -747.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.860942 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -201.344 Base-Backbone interact. energy: -2.274 local terms energy: -250.046660 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.200000 Total energy: -687.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.745089 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -199.608 Base-Backbone interact. energy: 1.755 local terms energy: -243.857617 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -461.296504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.296504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.296504 (E_RNA) where: Base-Base interactions energy: -285.630 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.385 local terms energy: -175.281430 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.300000 Total energy: -398.529071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.529071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.529071 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -99.145 Base-Backbone interact. energy: 0.509 local terms energy: -165.442025 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -212.188021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.188021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.188021 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -70.399 Base-Backbone interact. energy: 2.332 local terms energy: -133.514395 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: 4.202 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -920.379516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.379516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.379516 (E_RNA) where: Base-Base interactions energy: -630.606 where: short stacking energy: -271.105 Base-Backbone interact. energy: -0.904 local terms energy: -288.869701 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -89.487 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -865.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.310898 (E_RNA) where: Base-Base interactions energy: -598.211 where: short stacking energy: -245.217 Base-Backbone interact. energy: -2.112 local terms energy: -264.987607 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -83.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -819.930143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.930143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.930143 (E_RNA) where: Base-Base interactions energy: -559.036 where: short stacking energy: -242.473 Base-Backbone interact. energy: -0.284 local terms energy: -260.610593 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.050000 Total energy: -823.011069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.011069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.011069 (E_RNA) where: Base-Base interactions energy: -567.931 where: short stacking energy: -242.031 Base-Backbone interact. energy: -0.101 local terms energy: -254.979072 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -770.243761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.243761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.243761 (E_RNA) where: Base-Base interactions energy: -542.256 where: short stacking energy: -209.928 Base-Backbone interact. energy: -0.133 local terms energy: -227.855544 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.150000 Total energy: -704.488866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.488866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.488866 (E_RNA) where: Base-Base interactions energy: -466.207 where: short stacking energy: -204.942 Base-Backbone interact. energy: -1.170 local terms energy: -237.112307 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.200000 Total energy: -714.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.931834 (E_RNA) where: Base-Base interactions energy: -486.272 where: short stacking energy: -198.406 Base-Backbone interact. energy: -0.911 local terms energy: -227.748328 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -460.607705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.607705 (E_RNA) where: Base-Base interactions energy: -284.596 where: short stacking energy: -148.855 Base-Backbone interact. energy: 0.254 local terms energy: -176.265312 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.300000 Total energy: -410.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.228439 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -111.004 Base-Backbone interact. energy: 1.619 local terms energy: -170.130956 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -222.217531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.217531 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -74.170 Base-Backbone interact. energy: 5.320 local terms energy: -153.366897 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: 4.366 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -917.563651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.563651 (E_RNA) where: Base-Base interactions energy: -621.535 where: short stacking energy: -273.676 Base-Backbone interact. energy: -0.407 local terms energy: -295.621547 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 0.950000 Total energy: -855.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.211178 (E_RNA) where: Base-Base interactions energy: -597.313 where: short stacking energy: -244.373 Base-Backbone interact. energy: -2.529 local terms energy: -255.369034 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.000000 Total energy: -817.324174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.324174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.324174 (E_RNA) where: Base-Base interactions energy: -556.912 where: short stacking energy: -245.100 Base-Backbone interact. energy: -0.425 local terms energy: -259.988031 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -827.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.314358 (E_RNA) where: Base-Base interactions energy: -567.914 where: short stacking energy: -235.367 Base-Backbone interact. energy: -1.035 local terms energy: -258.365181 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -786.451282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.451282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.451282 (E_RNA) where: Base-Base interactions energy: -542.036 where: short stacking energy: -220.414 Base-Backbone interact. energy: 1.123 local terms energy: -245.538875 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.150000 Total energy: -709.728708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.728708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.728708 (E_RNA) where: Base-Base interactions energy: -466.405 where: short stacking energy: -202.051 Base-Backbone interact. energy: -0.616 local terms energy: -242.707827 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.200000 Total energy: -638.896822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.896822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.896822 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -183.251 Base-Backbone interact. energy: 0.011 local terms energy: -210.589823 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -476.104890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.104890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.104890 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.428 local terms energy: -195.364450 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.300000 Total energy: -397.054481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.054481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.054481 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -104.552 Base-Backbone interact. energy: -1.575 local terms energy: -176.773793 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -208.158724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.158724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.158724 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -60.704 Base-Backbone interact. energy: -2.310 local terms energy: -134.157943 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 3.931 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -919.550945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.550945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.550945 (E_RNA) where: Base-Base interactions energy: -625.446 where: short stacking energy: -267.093 Base-Backbone interact. energy: -0.102 local terms energy: -294.002821 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -47.797 tors. eta vs tors. theta energy: -83.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -874.418816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.418816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.418816 (E_RNA) where: Base-Base interactions energy: -599.927 where: short stacking energy: -246.525 Base-Backbone interact. energy: -1.296 local terms energy: -273.196455 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -858.878542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.878542 (E_RNA) where: Base-Base interactions energy: -574.384 where: short stacking energy: -240.607 Base-Backbone interact. energy: -0.768 local terms energy: -283.726543 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.050000 Total energy: -801.406457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406457 (E_RNA) where: Base-Base interactions energy: -545.825 where: short stacking energy: -246.065 Base-Backbone interact. energy: -0.090 local terms energy: -255.491970 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -78.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -752.543533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.543533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.543533 (E_RNA) where: Base-Base interactions energy: -509.814 where: short stacking energy: -217.775 Base-Backbone interact. energy: -0.578 local terms energy: -242.151670 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -720.749688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.749688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.749688 (E_RNA) where: Base-Base interactions energy: -483.642 where: short stacking energy: -197.173 Base-Backbone interact. energy: 0.395 local terms energy: -237.502250 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -699.505645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.505645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.505645 (E_RNA) where: Base-Base interactions energy: -479.084 where: short stacking energy: -193.251 Base-Backbone interact. energy: -1.614 local terms energy: -218.808116 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -494.092604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.092604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.092604 (E_RNA) where: Base-Base interactions energy: -295.249 where: short stacking energy: -144.169 Base-Backbone interact. energy: 0.040 local terms energy: -198.883394 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -409.927794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.927794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.927794 (E_RNA) where: Base-Base interactions energy: -234.064 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.532 local terms energy: -175.331450 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -202.160432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160432 (E_RNA) where: Base-Base interactions energy: -74.933 where: short stacking energy: -63.283 Base-Backbone interact. energy: 0.724 local terms energy: -127.952014 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: 12.328 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -908.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.129549 (E_RNA) where: Base-Base interactions energy: -632.619 where: short stacking energy: -256.345 Base-Backbone interact. energy: -0.373 local terms energy: -275.137594 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -867.184847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.184847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.184847 (E_RNA) where: Base-Base interactions energy: -604.793 where: short stacking energy: -249.068 Base-Backbone interact. energy: -1.685 local terms energy: -260.707033 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -78.769 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.000000 Total energy: -851.841240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.841240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.841240 (E_RNA) where: Base-Base interactions energy: -580.896 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.139 local terms energy: -270.805873 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -81.414 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -793.154601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.154601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.154601 (E_RNA) where: Base-Base interactions energy: -535.752 where: short stacking energy: -240.927 Base-Backbone interact. energy: -0.400 local terms energy: -257.002580 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -77.864 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -735.607375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.607375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.607375 (E_RNA) where: Base-Base interactions energy: -504.334 where: short stacking energy: -208.926 Base-Backbone interact. energy: -0.005 local terms energy: -231.268331 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.150000 Total energy: -730.024875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.024875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.024875 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -219.497 Base-Backbone interact. energy: -0.902 local terms energy: -246.642244 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -679.275103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.275103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.275103 (E_RNA) where: Base-Base interactions energy: -470.286 where: short stacking energy: -196.110 Base-Backbone interact. energy: 0.066 local terms energy: -209.055805 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -483.790530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.790530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790530 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -132.817 Base-Backbone interact. energy: 0.030 local terms energy: -184.278525 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.300000 Total energy: -425.951488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.951488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.951488 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -127.621 Base-Backbone interact. energy: 0.107 local terms energy: -171.265355 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -208.737956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.737956 (E_RNA) where: Base-Base interactions energy: -70.556 where: short stacking energy: -52.848 Base-Backbone interact. energy: -1.136 local terms energy: -137.045817 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: 9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -915.497758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.497758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.497758 (E_RNA) where: Base-Base interactions energy: -633.573 where: short stacking energy: -276.638 Base-Backbone interact. energy: -1.436 local terms energy: -280.488767 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -83.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -862.999104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.999104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.999104 (E_RNA) where: Base-Base interactions energy: -592.401 where: short stacking energy: -254.468 Base-Backbone interact. energy: -1.730 local terms energy: -268.868150 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.000000 Total energy: -809.859461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.859461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.859461 (E_RNA) where: Base-Base interactions energy: -548.077 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.045 local terms energy: -261.737535 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.050000 Total energy: -829.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.100034 (E_RNA) where: Base-Base interactions energy: -571.474 where: short stacking energy: -237.836 Base-Backbone interact. energy: -0.356 local terms energy: -257.269972 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -725.595375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.595375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.595375 (E_RNA) where: Base-Base interactions energy: -479.784 where: short stacking energy: -211.737 Base-Backbone interact. energy: 5.257 local terms energy: -251.068252 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -683.825610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.825610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.825610 (E_RNA) where: Base-Base interactions energy: -451.429 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.858 local terms energy: -231.539490 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: 0.000 (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: -653.116726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.116726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.116726 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -187.576 Base-Backbone interact. energy: 0.279 local terms energy: -224.959578 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -456.343584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.343584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.343584 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.130 local terms energy: -191.770283 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -350.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.707506 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.937 local terms energy: -150.802017 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -200.877885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.877885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.877885 (E_RNA) where: Base-Base interactions energy: -80.400 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.744 local terms energy: -119.733018 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: 2.155 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -911.937083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.937083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.937083 (E_RNA) where: Base-Base interactions energy: -617.205 where: short stacking energy: -278.386 Base-Backbone interact. energy: -0.404 local terms energy: -294.327514 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 0.950000 Total energy: -843.948041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.948041 (E_RNA) where: Base-Base interactions energy: -572.585 where: short stacking energy: -237.665 Base-Backbone interact. energy: -1.703 local terms energy: -269.659863 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.000000 Total energy: -827.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.643013 (E_RNA) where: Base-Base interactions energy: -556.995 where: short stacking energy: -248.458 Base-Backbone interact. energy: -0.742 local terms energy: -269.906443 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -835.452789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.452789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.452789 (E_RNA) where: Base-Base interactions energy: -578.384 where: short stacking energy: -245.433 Base-Backbone interact. energy: 0.555 local terms energy: -257.623435 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -713.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.615414 (E_RNA) where: Base-Base interactions energy: -483.504 where: short stacking energy: -197.218 Base-Backbone interact. energy: -0.057 local terms energy: -230.054097 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.150000 Total energy: -700.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.083387 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -204.064 Base-Backbone interact. energy: -2.661 local terms energy: -212.869046 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -682.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.855213 (E_RNA) where: Base-Base interactions energy: -456.168 where: short stacking energy: -198.664 Base-Backbone interact. energy: -0.176 local terms energy: -226.511304 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -447.673346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.673346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.673346 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.793 local terms energy: -181.758374 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -322.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165930 (E_RNA) where: Base-Base interactions energy: -170.482 where: short stacking energy: -89.243 Base-Backbone interact. energy: -1.322 local terms energy: -150.362016 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -216.900813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.900813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.900813 (E_RNA) where: Base-Base interactions energy: -88.442 where: short stacking energy: -65.986 Base-Backbone interact. energy: -1.293 local terms energy: -127.165739 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -900.895992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.895992 (E_RNA) where: Base-Base interactions energy: -613.666 where: short stacking energy: -260.650 Base-Backbone interact. energy: -0.250 local terms energy: -286.979857 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 0.950000 Total energy: -847.860961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.860961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.860961 (E_RNA) where: Base-Base interactions energy: -577.748 where: short stacking energy: -236.522 Base-Backbone interact. energy: 1.638 local terms energy: -271.750851 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.000000 Total energy: -845.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.248523 (E_RNA) where: Base-Base interactions energy: -575.015 where: short stacking energy: -245.157 Base-Backbone interact. energy: -0.620 local terms energy: -269.613565 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.050000 Total energy: -795.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.578482 (E_RNA) where: Base-Base interactions energy: -561.815 where: short stacking energy: -230.674 Base-Backbone interact. energy: 0.134 local terms energy: -233.897816 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -725.510752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.510752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.510752 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -201.033 Base-Backbone interact. energy: 0.714 local terms energy: -228.798082 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -681.695226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.695226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.695226 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -184.979 Base-Backbone interact. energy: -1.344 local terms energy: -222.681412 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.200000 Total energy: -712.622028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.622028 (E_RNA) where: Base-Base interactions energy: -474.885 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.125 local terms energy: -237.611613 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -424.246538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.246538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.246538 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.645 local terms energy: -182.727778 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.300000 Total energy: -303.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.623812 (E_RNA) where: Base-Base interactions energy: -135.295 where: short stacking energy: -88.383 Base-Backbone interact. energy: 0.046 local terms energy: -168.374245 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -223.332929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.332929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.332929 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.736 local terms energy: -141.723371 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -918.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.068064 (E_RNA) where: Base-Base interactions energy: -633.014 where: short stacking energy: -292.793 Base-Backbone interact. energy: -1.224 local terms energy: -283.830428 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 0.950000 Total energy: -849.716637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.716637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.716637 (E_RNA) where: Base-Base interactions energy: -585.865 where: short stacking energy: -256.638 Base-Backbone interact. energy: -0.432 local terms energy: -263.419075 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.000000 Total energy: -820.921133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.921133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.921133 (E_RNA) where: Base-Base interactions energy: -559.337 where: short stacking energy: -235.803 Base-Backbone interact. energy: -0.890 local terms energy: -260.693711 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -791.500520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.500520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.500520 (E_RNA) where: Base-Base interactions energy: -540.508 where: short stacking energy: -233.880 Base-Backbone interact. energy: 0.017 local terms energy: -251.009795 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -775.654442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.654442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.654442 (E_RNA) where: Base-Base interactions energy: -524.935 where: short stacking energy: -226.929 Base-Backbone interact. energy: -0.490 local terms energy: -250.229582 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -71.397 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -684.258631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.258631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.258631 (E_RNA) where: Base-Base interactions energy: -461.638 where: short stacking energy: -201.065 Base-Backbone interact. energy: 2.147 local terms energy: -224.768404 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.200000 Total energy: -670.841280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.841280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.841280 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.407 local terms energy: -228.748440 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -61.014 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -419.319566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.319566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.319566 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -139.150 Base-Backbone interact. energy: 0.486 local terms energy: -166.194957 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.300000 Total energy: -317.387534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.387534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.387534 (E_RNA) where: Base-Base interactions energy: -166.392 where: short stacking energy: -86.179 Base-Backbone interact. energy: 0.265 local terms energy: -151.261400 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -209.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839209 (E_RNA) where: Base-Base interactions energy: -77.876 where: short stacking energy: -74.072 Base-Backbone interact. energy: 0.354 local terms energy: -132.316519 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -903.143609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.143609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.143609 (E_RNA) where: Base-Base interactions energy: -630.399 where: short stacking energy: -267.697 Base-Backbone interact. energy: -1.245 local terms energy: -271.500507 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 0.950000 Total energy: -859.713448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.713448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.713448 (E_RNA) where: Base-Base interactions energy: -591.151 where: short stacking energy: -254.784 Base-Backbone interact. energy: -0.782 local terms energy: -267.780753 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.000000 Total energy: -814.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.678986 (E_RNA) where: Base-Base interactions energy: -538.977 where: short stacking energy: -245.696 Base-Backbone interact. energy: -1.964 local terms energy: -273.738115 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.050000 Total energy: -781.783763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.783763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.783763 (E_RNA) where: Base-Base interactions energy: -532.835 where: short stacking energy: -226.844 Base-Backbone interact. energy: -0.187 local terms energy: -248.761910 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.100000 Total energy: -772.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.433711 (E_RNA) where: Base-Base interactions energy: -522.677 where: short stacking energy: -235.589 Base-Backbone interact. energy: -0.414 local terms energy: -249.343294 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -657.174173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.174173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.174173 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -197.255 Base-Backbone interact. energy: 0.353 local terms energy: -228.310143 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.200000 Total energy: -675.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.880287 (E_RNA) where: Base-Base interactions energy: -474.189 where: short stacking energy: -173.912 Base-Backbone interact. energy: -1.179 local terms energy: -200.512695 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -441.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069200 (E_RNA) where: Base-Base interactions energy: -256.678 where: short stacking energy: -132.331 Base-Backbone interact. energy: -1.474 local terms energy: -182.917428 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -23.139 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -340.508992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.508992 (E_RNA) where: Base-Base interactions energy: -182.328 where: short stacking energy: -76.082 Base-Backbone interact. energy: -1.455 local terms energy: -156.726080 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -213.331235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331235 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -59.429 Base-Backbone interact. energy: -1.020 local terms energy: -131.871626 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: 6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -914.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.632347 (E_RNA) where: Base-Base interactions energy: -625.185 where: short stacking energy: -277.245 Base-Backbone interact. energy: -0.005 local terms energy: -289.442645 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -867.645612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.645612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.645612 (E_RNA) where: Base-Base interactions energy: -592.842 where: short stacking energy: -249.914 Base-Backbone interact. energy: -0.936 local terms energy: -273.867678 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.000000 Total energy: -806.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.957708 (E_RNA) where: Base-Base interactions energy: -537.490 where: short stacking energy: -235.436 Base-Backbone interact. energy: -0.656 local terms energy: -268.811410 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.050000 Total energy: -818.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.977015 (E_RNA) where: Base-Base interactions energy: -550.927 where: short stacking energy: -238.181 Base-Backbone interact. energy: -0.018 local terms energy: -268.032154 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -763.327817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.327817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.327817 (E_RNA) where: Base-Base interactions energy: -519.874 where: short stacking energy: -228.014 Base-Backbone interact. energy: -1.442 local terms energy: -242.011311 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -76.491 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.150000 Total energy: -674.838069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.838069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.838069 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -194.027 Base-Backbone interact. energy: -0.312 local terms energy: -233.572441 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -686.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.140259 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -189.785 Base-Backbone interact. energy: -1.768 local terms energy: -228.427981 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -51.372 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -460.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.332918 (E_RNA) where: Base-Base interactions energy: -282.858 where: short stacking energy: -126.387 Base-Backbone interact. energy: 0.342 local terms energy: -177.816848 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.300000 Total energy: -354.729179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.729179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.729179 (E_RNA) where: Base-Base interactions energy: -194.687 where: short stacking energy: -83.098 Base-Backbone interact. energy: 1.616 local terms energy: -161.657626 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -217.747960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.747960 (E_RNA) where: Base-Base interactions energy: -97.073 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.570 local terms energy: -120.104437 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: 3.803 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -908.087958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.087958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.087958 (E_RNA) where: Base-Base interactions energy: -610.791 where: short stacking energy: -283.477 Base-Backbone interact. energy: 0.874 local terms energy: -298.170781 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 0.950000 Total energy: -876.481855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.481855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.481855 (E_RNA) where: Base-Base interactions energy: -608.510 where: short stacking energy: -271.028 Base-Backbone interact. energy: -0.729 local terms energy: -267.242928 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -81.636 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -827.331111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.331111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.331111 (E_RNA) where: Base-Base interactions energy: -559.859 where: short stacking energy: -239.479 Base-Backbone interact. energy: -2.147 local terms energy: -265.325105 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.050000 Total energy: -797.837882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.837882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.837882 (E_RNA) where: Base-Base interactions energy: -528.410 where: short stacking energy: -225.876 Base-Backbone interact. energy: 0.675 local terms energy: -270.103156 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -771.249635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.249635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.249635 (E_RNA) where: Base-Base interactions energy: -520.223 where: short stacking energy: -222.810 Base-Backbone interact. energy: 0.243 local terms energy: -251.269812 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -633.090795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.090795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.090795 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -206.835 Base-Backbone interact. energy: -0.944 local terms energy: -232.658078 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.200000 Total energy: -664.679505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.679505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.679505 (E_RNA) where: Base-Base interactions energy: -453.477 where: short stacking energy: -172.866 Base-Backbone interact. energy: 1.036 local terms energy: -212.238820 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -482.401529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401529 (E_RNA) where: Base-Base interactions energy: -281.563 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.866 local terms energy: -199.971725 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.300000 Total energy: -357.986568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.986568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.986568 (E_RNA) where: Base-Base interactions energy: -195.441 where: short stacking energy: -86.706 Base-Backbone interact. energy: -1.150 local terms energy: -161.395797 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -213.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551208 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -73.634 Base-Backbone interact. energy: 2.441 local terms energy: -129.612803 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -899.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.949570 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -265.714 Base-Backbone interact. energy: -0.013 local terms energy: -288.422550 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -880.193148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.193148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.193148 (E_RNA) where: Base-Base interactions energy: -599.189 where: short stacking energy: -260.400 Base-Backbone interact. energy: -0.641 local terms energy: -280.363768 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -81.591 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.000000 Total energy: -831.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.708352 (E_RNA) where: Base-Base interactions energy: -566.083 where: short stacking energy: -234.081 Base-Backbone interact. energy: -0.459 local terms energy: -265.166674 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.050000 Total energy: -805.228825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.228825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.228825 (E_RNA) where: Base-Base interactions energy: -549.246 where: short stacking energy: -239.370 Base-Backbone interact. energy: -1.198 local terms energy: -254.785399 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.100000 Total energy: -787.889024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.889024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.889024 (E_RNA) where: Base-Base interactions energy: -526.272 where: short stacking energy: -239.842 Base-Backbone interact. energy: -0.120 local terms energy: -261.496473 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.150000 Total energy: -640.298411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.298411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.298411 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.523 local terms energy: -210.014696 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.200000 Total energy: -679.970882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.970882 (E_RNA) where: Base-Base interactions energy: -448.501 where: short stacking energy: -205.845 Base-Backbone interact. energy: -0.312 local terms energy: -231.157931 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -62.608 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -441.090575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.090575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090575 (E_RNA) where: Base-Base interactions energy: -252.745 where: short stacking energy: -129.694 Base-Backbone interact. energy: 2.594 local terms energy: -190.939670 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.300000 Total energy: -320.415090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.415090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.415090 (E_RNA) where: Base-Base interactions energy: -170.220 where: short stacking energy: -81.798 Base-Backbone interact. energy: 1.450 local terms energy: -151.645412 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -225.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953616 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -67.634 Base-Backbone interact. energy: -1.332 local terms energy: -147.377551 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -899.475014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.475014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.475014 (E_RNA) where: Base-Base interactions energy: -613.008 where: short stacking energy: -268.596 Base-Backbone interact. energy: -0.808 local terms energy: -285.658758 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -85.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -872.195776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.195776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.195776 (E_RNA) where: Base-Base interactions energy: -602.190 where: short stacking energy: -267.038 Base-Backbone interact. energy: -2.381 local terms energy: -267.624929 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -855.766819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.766819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.766819 (E_RNA) where: Base-Base interactions energy: -580.403 where: short stacking energy: -248.302 Base-Backbone interact. energy: -0.216 local terms energy: -275.147723 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.050000 Total energy: -798.168614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.168614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.168614 (E_RNA) where: Base-Base interactions energy: -551.427 where: short stacking energy: -241.376 Base-Backbone interact. energy: -1.348 local terms energy: -245.394376 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.100000 Total energy: -780.247457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.247457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.247457 (E_RNA) where: Base-Base interactions energy: -537.931 where: short stacking energy: -233.151 Base-Backbone interact. energy: -0.400 local terms energy: -241.916373 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -621.603189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.603189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.603189 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -197.465 Base-Backbone interact. energy: -1.281 local terms energy: -216.118851 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.200000 Total energy: -697.975032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.975032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.975032 (E_RNA) where: Base-Base interactions energy: -483.203 where: short stacking energy: -199.454 Base-Backbone interact. energy: 0.114 local terms energy: -214.885758 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -474.236756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.236756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.236756 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -134.710 Base-Backbone interact. energy: 1.746 local terms energy: -171.282061 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.300000 Total energy: -306.027414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.027414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027414 (E_RNA) where: Base-Base interactions energy: -159.103 where: short stacking energy: -80.175 Base-Backbone interact. energy: -2.167 local terms energy: -144.757657 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -206.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044277 (E_RNA) where: Base-Base interactions energy: -65.195 where: short stacking energy: -55.745 Base-Backbone interact. energy: 1.903 local terms energy: -142.752144 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -897.839610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.839610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.839610 (E_RNA) where: Base-Base interactions energy: -630.141 where: short stacking energy: -274.471 Base-Backbone interact. energy: -0.254 local terms energy: -267.444441 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -86.310 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 0.950000 Total energy: -882.703527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.703527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.703527 (E_RNA) where: Base-Base interactions energy: -604.679 where: short stacking energy: -265.953 Base-Backbone interact. energy: -0.396 local terms energy: -277.628400 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.000000 Total energy: -858.270833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.270833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.270833 (E_RNA) where: Base-Base interactions energy: -572.517 where: short stacking energy: -243.071 Base-Backbone interact. energy: -2.844 local terms energy: -282.909686 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -84.609 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.050000 Total energy: -794.798026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.798026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.798026 (E_RNA) where: Base-Base interactions energy: -528.990 where: short stacking energy: -236.210 Base-Backbone interact. energy: 0.463 local terms energy: -266.271515 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -768.957454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.957454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.957454 (E_RNA) where: Base-Base interactions energy: -523.416 where: short stacking energy: -232.795 Base-Backbone interact. energy: -0.803 local terms energy: -244.739231 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.150000 Total energy: -702.933426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.933426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.933426 (E_RNA) where: Base-Base interactions energy: -465.056 where: short stacking energy: -201.697 Base-Backbone interact. energy: 0.209 local terms energy: -238.086550 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -582.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440565 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -169.920 Base-Backbone interact. energy: 0.015 local terms energy: -204.794667 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -437.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.449240 (E_RNA) where: Base-Base interactions energy: -277.521 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.373 local terms energy: -159.554436 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -217.505119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.505119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505119 (E_RNA) where: Base-Base interactions energy: -68.471 where: short stacking energy: -57.616 Base-Backbone interact. energy: -1.814 local terms energy: -147.220249 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: 9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -242.147393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.147393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.147393 (E_RNA) where: Base-Base interactions energy: -120.144 where: short stacking energy: -82.665 Base-Backbone interact. energy: -1.002 local terms energy: -121.000813 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -909.206584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.206584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.206584 (E_RNA) where: Base-Base interactions energy: -625.773 where: short stacking energy: -261.584 Base-Backbone interact. energy: -0.164 local terms energy: -283.269281 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -85.112 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 0.950000 Total energy: -860.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.719209 (E_RNA) where: Base-Base interactions energy: -585.678 where: short stacking energy: -243.836 Base-Backbone interact. energy: -0.556 local terms energy: -274.485799 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -861.544190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.544190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.544190 (E_RNA) where: Base-Base interactions energy: -588.274 where: short stacking energy: -249.890 Base-Backbone interact. energy: -0.441 local terms energy: -272.829079 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -807.888092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.888092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.888092 (E_RNA) where: Base-Base interactions energy: -542.450 where: short stacking energy: -231.453 Base-Backbone interact. energy: -0.353 local terms energy: -265.085356 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -776.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.374184 (E_RNA) where: Base-Base interactions energy: -522.037 where: short stacking energy: -230.659 Base-Backbone interact. energy: 0.439 local terms energy: -254.775276 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -694.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.608461 (E_RNA) where: Base-Base interactions energy: -458.267 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.623 local terms energy: -235.717988 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.200000 Total energy: -573.232876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232876 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -179.987 Base-Backbone interact. energy: -1.192 local terms energy: -195.404909 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -430.544808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.544808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544808 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -139.327 Base-Backbone interact. energy: -1.361 local terms energy: -182.741611 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.300000 Total energy: -259.506199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.506199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.506199 (E_RNA) where: Base-Base interactions energy: -94.685 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.718 local terms energy: -164.103099 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -216.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.317490 (E_RNA) where: Base-Base interactions energy: -75.939 where: short stacking energy: -52.068 Base-Backbone interact. energy: 0.561 local terms energy: -140.939669 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: 12.739 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -922.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.601378 (E_RNA) where: Base-Base interactions energy: -624.952 where: short stacking energy: -271.348 Base-Backbone interact. energy: -0.512 local terms energy: -297.137088 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -862.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.392920 (E_RNA) where: Base-Base interactions energy: -584.711 where: short stacking energy: -254.296 Base-Backbone interact. energy: 2.005 local terms energy: -279.687354 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -76.487 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -848.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.170796 (E_RNA) where: Base-Base interactions energy: -574.210 where: short stacking energy: -244.246 Base-Backbone interact. energy: -2.046 local terms energy: -271.914940 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -82.326 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.050000 Total energy: -787.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.105196 (E_RNA) where: Base-Base interactions energy: -529.922 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.720 local terms energy: -256.463142 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.100000 Total energy: -772.800325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.800325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.800325 (E_RNA) where: Base-Base interactions energy: -516.127 where: short stacking energy: -217.746 Base-Backbone interact. energy: -0.225 local terms energy: -256.448350 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.150000 Total energy: -706.696716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.696716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.696716 (E_RNA) where: Base-Base interactions energy: -489.293 where: short stacking energy: -198.497 Base-Backbone interact. energy: -1.942 local terms energy: -215.461679 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -537.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.407529 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.345 local terms energy: -193.232588 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -463.664510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.664510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.664510 (E_RNA) where: Base-Base interactions energy: -286.529 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.518 local terms energy: -176.617147 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -26.290 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -246.859224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859224 (E_RNA) where: Base-Base interactions energy: -110.953 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.222 local terms energy: -135.683721 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: 2.329 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -231.274825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.274825 (E_RNA) where: Base-Base interactions energy: -88.725 where: short stacking energy: -74.692 Base-Backbone interact. energy: 1.929 local terms energy: -144.478796 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: 10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -877.204752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.204752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.204752 (E_RNA) where: Base-Base interactions energy: -600.412 where: short stacking energy: -243.223 Base-Backbone interact. energy: -0.076 local terms energy: -276.717458 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -895.041839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.041839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.041839 (E_RNA) where: Base-Base interactions energy: -614.825 where: short stacking energy: -269.713 Base-Backbone interact. energy: 1.974 local terms energy: -282.190768 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -87.933 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -841.310801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.310801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.310801 (E_RNA) where: Base-Base interactions energy: -571.431 where: short stacking energy: -247.460 Base-Backbone interact. energy: -0.366 local terms energy: -269.513694 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -793.877998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.877998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.877998 (E_RNA) where: Base-Base interactions energy: -534.980 where: short stacking energy: -241.118 Base-Backbone interact. energy: 0.506 local terms energy: -259.404418 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -789.309986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.309986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.309986 (E_RNA) where: Base-Base interactions energy: -534.052 where: short stacking energy: -221.780 Base-Backbone interact. energy: -0.345 local terms energy: -254.913060 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 1.150000 Total energy: -698.200270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.200270 (E_RNA) where: Base-Base interactions energy: -471.378 where: short stacking energy: -191.121 Base-Backbone interact. energy: -1.096 local terms energy: -225.726507 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -552.810127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810127 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -162.898 Base-Backbone interact. energy: 0.074 local terms energy: -192.431935 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -459.807576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.807576 (E_RNA) where: Base-Base interactions energy: -273.795 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.404 local terms energy: -185.608099 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -232.114682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.114682 (E_RNA) where: Base-Base interactions energy: -85.177 where: short stacking energy: -69.199 Base-Backbone interact. energy: 3.277 local terms energy: -150.214566 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -222.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.958297 (E_RNA) where: Base-Base interactions energy: -71.226 where: short stacking energy: -55.628 Base-Backbone interact. energy: 1.494 local terms energy: -153.226438 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -881.499630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.499630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.499630 (E_RNA) where: Base-Base interactions energy: -599.515 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.724 local terms energy: -281.260705 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -901.856734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.856734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.856734 (E_RNA) where: Base-Base interactions energy: -626.184 where: short stacking energy: -272.622 Base-Backbone interact. energy: -0.738 local terms energy: -274.934077 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.000000 Total energy: -839.866413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.866413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.866413 (E_RNA) where: Base-Base interactions energy: -582.572 where: short stacking energy: -257.068 Base-Backbone interact. energy: 1.211 local terms energy: -258.505404 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.050000 Total energy: -807.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.646829 (E_RNA) where: Base-Base interactions energy: -543.186 where: short stacking energy: -251.020 Base-Backbone interact. energy: -0.711 local terms energy: -263.750497 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -748.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.743772 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -199.411 Base-Backbone interact. energy: -1.000 local terms energy: -263.191103 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.150000 Total energy: -672.481207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.481207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.481207 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -180.389 Base-Backbone interact. energy: -1.847 local terms energy: -245.632432 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.200000 Total energy: -543.874743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874743 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -148.040 Base-Backbone interact. energy: -1.244 local terms energy: -199.858549 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -405.404664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.404664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.404664 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -97.298 Base-Backbone interact. energy: -2.556 local terms energy: -190.369838 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.300000 Total energy: -280.501797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501797 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -70.493 Base-Backbone interact. energy: 1.381 local terms energy: -145.323941 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -234.438172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.438172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438172 (E_RNA) where: Base-Base interactions energy: -104.261 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.945 local terms energy: -129.232606 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: 4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -908.239928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.239928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.239928 (E_RNA) where: Base-Base interactions energy: -630.174 where: short stacking energy: -279.075 Base-Backbone interact. energy: -0.158 local terms energy: -277.907993 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 0.950000 Total energy: -869.179063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.179063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.179063 (E_RNA) where: Base-Base interactions energy: -596.990 where: short stacking energy: -254.378 Base-Backbone interact. energy: -0.665 local terms energy: -271.524600 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.000000 Total energy: -887.635176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.635176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.635176 (E_RNA) where: Base-Base interactions energy: -615.682 where: short stacking energy: -258.831 Base-Backbone interact. energy: 1.166 local terms energy: -273.119015 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -84.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -778.801655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.801655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801655 (E_RNA) where: Base-Base interactions energy: -521.607 where: short stacking energy: -221.859 Base-Backbone interact. energy: -0.953 local terms energy: -256.241493 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -743.765158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.765158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.765158 (E_RNA) where: Base-Base interactions energy: -508.872 where: short stacking energy: -226.691 Base-Backbone interact. energy: -0.250 local terms energy: -234.642885 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.150000 Total energy: -686.707551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.707551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.707551 (E_RNA) where: Base-Base interactions energy: -465.433 where: short stacking energy: -203.818 Base-Backbone interact. energy: -0.595 local terms energy: -220.679714 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.200000 Total energy: -567.928190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928190 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -158.404 Base-Backbone interact. energy: 0.518 local terms energy: -203.571555 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -390.654186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654186 (E_RNA) where: Base-Base interactions energy: -242.098 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.018 local terms energy: -148.538545 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -13.540 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -289.475001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.475001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.475001 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -76.059 Base-Backbone interact. energy: 0.846 local terms energy: -140.246929 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -223.496919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.496919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.496919 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.724 local terms energy: -131.111958 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -906.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.477836 (E_RNA) where: Base-Base interactions energy: -624.085 where: short stacking energy: -261.898 Base-Backbone interact. energy: 0.142 local terms energy: -282.535258 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 0.950000 Total energy: -878.562110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.562110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.562110 (E_RNA) where: Base-Base interactions energy: -608.391 where: short stacking energy: -249.101 Base-Backbone interact. energy: -0.524 local terms energy: -269.647060 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.000000 Total energy: -870.989579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.989579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.989579 (E_RNA) where: Base-Base interactions energy: -601.483 where: short stacking energy: -250.868 Base-Backbone interact. energy: -0.800 local terms energy: -268.706570 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -778.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.407346 (E_RNA) where: Base-Base interactions energy: -529.076 where: short stacking energy: -243.059 Base-Backbone interact. energy: -0.833 local terms energy: -248.498506 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -722.005075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.005075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.005075 (E_RNA) where: Base-Base interactions energy: -473.507 where: short stacking energy: -215.058 Base-Backbone interact. energy: -0.774 local terms energy: -247.723594 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.150000 Total energy: -598.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782533 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -179.043 Base-Backbone interact. energy: 0.546 local terms energy: -220.302264 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.200000 Total energy: -673.774846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.774846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.774846 (E_RNA) where: Base-Base interactions energy: -469.216 where: short stacking energy: -181.954 Base-Backbone interact. energy: 0.111 local terms energy: -204.669849 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -48.330 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -422.541310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.541310 (E_RNA) where: Base-Base interactions energy: -233.832 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.560 local terms energy: -188.149663 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -303.103527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.103527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.103527 (E_RNA) where: Base-Base interactions energy: -143.190 where: short stacking energy: -81.745 Base-Backbone interact. energy: -1.286 local terms energy: -158.627737 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -223.841410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.841410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.841410 (E_RNA) where: Base-Base interactions energy: -93.077 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.114 local terms energy: -130.650872 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -915.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.887744 (E_RNA) where: Base-Base interactions energy: -630.166 where: short stacking energy: -267.830 Base-Backbone interact. energy: 0.442 local terms energy: -286.163384 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 0.950000 Total energy: -848.181541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.181541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.181541 (E_RNA) where: Base-Base interactions energy: -591.824 where: short stacking energy: -244.069 Base-Backbone interact. energy: -0.242 local terms energy: -256.115523 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -847.508310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.508310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.508310 (E_RNA) where: Base-Base interactions energy: -590.914 where: short stacking energy: -248.291 Base-Backbone interact. energy: -0.373 local terms energy: -256.221055 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -76.371 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.050000 Total energy: -778.474898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.474898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.474898 (E_RNA) where: Base-Base interactions energy: -530.135 where: short stacking energy: -222.524 Base-Backbone interact. energy: -0.384 local terms energy: -247.956204 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -730.634630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.634630 (E_RNA) where: Base-Base interactions energy: -492.867 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.994 local terms energy: -236.772892 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -578.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446849 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -169.800 Base-Backbone interact. energy: 0.452 local terms energy: -208.412837 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.200000 Total energy: -689.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.681332 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -206.453 Base-Backbone interact. energy: -2.284 local terms energy: -234.000716 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -441.203308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.203308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.203308 (E_RNA) where: Base-Base interactions energy: -252.691 where: short stacking energy: -127.103 Base-Backbone interact. energy: 0.339 local terms energy: -188.850915 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.300000 Total energy: -261.973537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.973537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.973537 (E_RNA) where: Base-Base interactions energy: -110.652 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.744 local terms energy: -150.577557 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -216.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.818325 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -48.876 Base-Backbone interact. energy: -2.534 local terms energy: -128.323145 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: 12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -901.733896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.733896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.733896 (E_RNA) where: Base-Base interactions energy: -618.298 where: short stacking energy: -263.797 Base-Backbone interact. energy: -0.965 local terms energy: -282.470881 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -856.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.399838 (E_RNA) where: Base-Base interactions energy: -585.121 where: short stacking energy: -256.252 Base-Backbone interact. energy: -1.795 local terms energy: -269.484082 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.000000 Total energy: -843.088160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.088160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.088160 (E_RNA) where: Base-Base interactions energy: -587.930 where: short stacking energy: -244.093 Base-Backbone interact. energy: -0.262 local terms energy: -254.895732 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -774.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.225474 (E_RNA) where: Base-Base interactions energy: -515.605 where: short stacking energy: -220.965 Base-Backbone interact. energy: -0.888 local terms energy: -257.732722 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -771.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.071878 (E_RNA) where: Base-Base interactions energy: -531.622 where: short stacking energy: -230.656 Base-Backbone interact. energy: -1.330 local terms energy: -238.120541 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.150000 Total energy: -700.543158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.543158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.543158 (E_RNA) where: Base-Base interactions energy: -475.378 where: short stacking energy: -185.595 Base-Backbone interact. energy: 2.852 local terms energy: -228.016890 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -55.119 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -580.307675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307675 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -186.488 Base-Backbone interact. energy: -1.135 local terms energy: -214.959741 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -435.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539483 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.655 local terms energy: -177.231813 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.300000 Total energy: -262.771364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.771364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.771364 (E_RNA) where: Base-Base interactions energy: -97.870 where: short stacking energy: -66.860 Base-Backbone interact. energy: -1.111 local terms energy: -163.789999 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -204.471455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.471455 (E_RNA) where: Base-Base interactions energy: -58.378 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.255 local terms energy: -145.839211 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -923.900245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.900245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.900245 (E_RNA) where: Base-Base interactions energy: -640.471 where: short stacking energy: -261.953 Base-Backbone interact. energy: -2.275 local terms energy: -281.154051 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -83.502 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 0.950000 Total energy: -878.874998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.874998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.874998 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -251.509 Base-Backbone interact. energy: -0.375 local terms energy: -276.455603 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -857.917862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.917862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.917862 (E_RNA) where: Base-Base interactions energy: -575.487 where: short stacking energy: -239.483 Base-Backbone interact. energy: -1.832 local terms energy: -280.599107 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -789.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.366206 (E_RNA) where: Base-Base interactions energy: -524.549 where: short stacking energy: -219.669 Base-Backbone interact. energy: -0.883 local terms energy: -263.934491 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.100000 Total energy: -747.271557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.271557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.271557 (E_RNA) where: Base-Base interactions energy: -509.107 where: short stacking energy: -207.503 Base-Backbone interact. energy: 0.597 local terms energy: -238.762278 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.150000 Total energy: -746.957191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.957191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.957191 (E_RNA) where: Base-Base interactions energy: -501.124 where: short stacking energy: -220.165 Base-Backbone interact. energy: -0.303 local terms energy: -245.529989 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.200000 Total energy: -490.292617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292617 (E_RNA) where: Base-Base interactions energy: -299.427 where: short stacking energy: -153.378 Base-Backbone interact. energy: -1.271 local terms energy: -189.595081 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.250000 Total energy: -568.136714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136714 (E_RNA) where: Base-Base interactions energy: -352.760 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.038 local terms energy: -215.339183 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.300000 Total energy: -222.321166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321166 (E_RNA) where: Base-Base interactions energy: -89.167 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.611 local terms energy: -132.543732 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: 18.883 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -232.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.667835 (E_RNA) where: Base-Base interactions energy: -77.562 where: short stacking energy: -55.295 Base-Backbone interact. energy: 2.797 local terms energy: -157.902300 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: 8.386 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -905.096920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.096920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.096920 (E_RNA) where: Base-Base interactions energy: -634.675 where: short stacking energy: -272.357 Base-Backbone interact. energy: 0.725 local terms energy: -271.147142 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -878.666791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.666791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.666791 (E_RNA) where: Base-Base interactions energy: -601.313 where: short stacking energy: -260.050 Base-Backbone interact. energy: -0.348 local terms energy: -277.006397 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -86.034 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: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -851.762338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.762338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.762338 (E_RNA) where: Base-Base interactions energy: -577.970 where: short stacking energy: -247.012 Base-Backbone interact. energy: 0.876 local terms energy: -274.668069 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.050000 Total energy: -775.848946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.848946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.848946 (E_RNA) where: Base-Base interactions energy: -512.388 where: short stacking energy: -232.236 Base-Backbone interact. energy: -0.905 local terms energy: -262.555307 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -726.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.395328 (E_RNA) where: Base-Base interactions energy: -493.897 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.951 local terms energy: -231.546895 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -53.510 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -742.024741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.024741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.024741 (E_RNA) where: Base-Base interactions energy: -514.216 where: short stacking energy: -224.350 Base-Backbone interact. energy: -0.775 local terms energy: -227.033012 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -508.528361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.528361 (E_RNA) where: Base-Base interactions energy: -301.483 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.389 local terms energy: -206.656056 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.250000 Total energy: -612.779505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.779505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779505 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -194.931 Base-Backbone interact. energy: -2.127 local terms energy: -192.571662 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.300000 Total energy: -295.429520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429520 (E_RNA) where: Base-Base interactions energy: -138.797 where: short stacking energy: -89.456 Base-Backbone interact. energy: -1.278 local terms energy: -155.353806 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -226.675773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.675773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.675773 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.383 local terms energy: -149.846811 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -902.999033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.999033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.999033 (E_RNA) where: Base-Base interactions energy: -616.001 where: short stacking energy: -275.440 Base-Backbone interact. energy: -0.908 local terms energy: -286.089436 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -886.496169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.496169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.496169 (E_RNA) where: Base-Base interactions energy: -603.684 where: short stacking energy: -267.157 Base-Backbone interact. energy: -0.284 local terms energy: -282.528757 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -859.406756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.406756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.406756 (E_RNA) where: Base-Base interactions energy: -586.547 where: short stacking energy: -248.132 Base-Backbone interact. energy: -1.394 local terms energy: -271.465413 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.050000 Total energy: -753.980931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.980931 (E_RNA) where: Base-Base interactions energy: -513.153 where: short stacking energy: -204.203 Base-Backbone interact. energy: -1.442 local terms energy: -239.385440 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -799.926644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.926644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.926644 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -223.164 Base-Backbone interact. energy: -0.281 local terms energy: -268.429649 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.150000 Total energy: -719.436125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.436125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.436125 (E_RNA) where: Base-Base interactions energy: -488.719 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.326 local terms energy: -230.391239 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.200000 Total energy: -598.068853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068853 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.147 local terms energy: -228.138436 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -468.622006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.622006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.622006 (E_RNA) where: Base-Base interactions energy: -276.613 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.508 local terms energy: -191.500942 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.300000 Total energy: -320.656016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.656016 (E_RNA) where: Base-Base interactions energy: -165.495 where: short stacking energy: -101.435 Base-Backbone interact. energy: 3.109 local terms energy: -158.270616 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -217.348541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.348541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.348541 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -45.615 Base-Backbone interact. energy: -1.583 local terms energy: -142.981071 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -892.642979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.642979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.642979 (E_RNA) where: Base-Base interactions energy: -616.358 where: short stacking energy: -267.207 Base-Backbone interact. energy: -1.634 local terms energy: -274.650968 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -85.014 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -876.232908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.232908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.232908 (E_RNA) where: Base-Base interactions energy: -603.916 where: short stacking energy: -257.417 Base-Backbone interact. energy: -0.185 local terms energy: -272.131707 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.000000 Total energy: -843.052981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.052981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.052981 (E_RNA) where: Base-Base interactions energy: -585.783 where: short stacking energy: -251.862 Base-Backbone interact. energy: -0.823 local terms energy: -256.446065 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -77.314 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.050000 Total energy: -803.089438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.089438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.089438 (E_RNA) where: Base-Base interactions energy: -546.752 where: short stacking energy: -256.681 Base-Backbone interact. energy: -0.186 local terms energy: -256.151646 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -77.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -727.654052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.654052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.654052 (E_RNA) where: Base-Base interactions energy: -489.997 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.906 local terms energy: -236.750871 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.150000 Total energy: -702.187725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.187725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.187725 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -209.973 Base-Backbone interact. energy: 2.336 local terms energy: -230.850209 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.200000 Total energy: -636.676171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.676171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.676171 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -199.912 Base-Backbone interact. energy: 0.943 local terms energy: -231.281854 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -54.064 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -485.268100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.268100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.268100 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.834 local terms energy: -206.958123 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -329.119686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119686 (E_RNA) where: Base-Base interactions energy: -178.977 where: short stacking energy: -104.012 Base-Backbone interact. energy: -1.985 local terms energy: -148.157772 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -238.356004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.356004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.356004 (E_RNA) where: Base-Base interactions energy: -97.593 where: short stacking energy: -82.302 Base-Backbone interact. energy: 5.438 local terms energy: -146.200587 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -902.102995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.102995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.102995 (E_RNA) where: Base-Base interactions energy: -619.637 where: short stacking energy: -273.208 Base-Backbone interact. energy: -0.134 local terms energy: -282.331984 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 0.950000 Total energy: -877.035092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.035092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.035092 (E_RNA) where: Base-Base interactions energy: -609.941 where: short stacking energy: -265.049 Base-Backbone interact. energy: -0.302 local terms energy: -266.791973 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -78.213 Dist. restrs. and SS energy: 0.000 (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: -852.322957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.322957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.322957 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -247.761 Base-Backbone interact. energy: -1.593 local terms energy: -267.679593 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -77.139 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -788.763762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.763762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.763762 (E_RNA) where: Base-Base interactions energy: -532.024 where: short stacking energy: -228.180 Base-Backbone interact. energy: 0.541 local terms energy: -257.280833 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.100000 Total energy: -712.602763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.602763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.602763 (E_RNA) where: Base-Base interactions energy: -491.547 where: short stacking energy: -211.374 Base-Backbone interact. energy: -0.099 local terms energy: -220.957401 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.150000 Total energy: -664.361600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.361600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.361600 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -202.164 Base-Backbone interact. energy: -1.581 local terms energy: -229.290082 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -57.932 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -624.389404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.389404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.389404 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -187.825 Base-Backbone interact. energy: -0.243 local terms energy: -199.361455 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -511.076214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076214 (E_RNA) where: Base-Base interactions energy: -332.674 where: short stacking energy: -152.224 Base-Backbone interact. energy: 2.856 local terms energy: -181.257488 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -25.643 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -318.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.469697 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -93.603 Base-Backbone interact. energy: -1.354 local terms energy: -138.432420 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -2.160 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -228.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223931 (E_RNA) where: Base-Base interactions energy: -91.406 where: short stacking energy: -50.026 Base-Backbone interact. energy: 2.099 local terms energy: -138.917744 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: 6.538 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -899.128421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.128421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.128421 (E_RNA) where: Base-Base interactions energy: -622.530 where: short stacking energy: -280.888 Base-Backbone interact. energy: -1.587 local terms energy: -275.011147 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 0.950000 Total energy: -867.047581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.047581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.047581 (E_RNA) where: Base-Base interactions energy: -592.507 where: short stacking energy: -252.712 Base-Backbone interact. energy: -0.847 local terms energy: -273.692895 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.000000 Total energy: -855.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.424848 (E_RNA) where: Base-Base interactions energy: -580.821 where: short stacking energy: -251.670 Base-Backbone interact. energy: -1.440 local terms energy: -273.163480 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.050000 Total energy: -781.878987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.878987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.878987 (E_RNA) where: Base-Base interactions energy: -520.035 where: short stacking energy: -226.614 Base-Backbone interact. energy: -0.407 local terms energy: -261.436313 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.100000 Total energy: -737.142773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.142773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.142773 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -217.376 Base-Backbone interact. energy: -1.514 local terms energy: -232.811150 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.150000 Total energy: -669.489688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.489688 (E_RNA) where: Base-Base interactions energy: -451.453 where: short stacking energy: -189.343 Base-Backbone interact. energy: -1.044 local terms energy: -216.992687 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -605.059951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059951 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.919 local terms energy: -223.947040 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -496.326728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326728 (E_RNA) where: Base-Base interactions energy: -306.785 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.128 local terms energy: -189.413419 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.300000 Total energy: -359.508623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508623 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -103.345 Base-Backbone interact. energy: -1.298 local terms energy: -157.014286 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -210.828250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.828250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828250 (E_RNA) where: Base-Base interactions energy: -83.070 where: short stacking energy: -52.336 Base-Backbone interact. energy: -1.865 local terms energy: -125.893282 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: 14.785 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -892.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.728076 (E_RNA) where: Base-Base interactions energy: -603.182 where: short stacking energy: -263.502 Base-Backbone interact. energy: -0.644 local terms energy: -288.901720 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 0.950000 Total energy: -872.929161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.929161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.929161 (E_RNA) where: Base-Base interactions energy: -599.441 where: short stacking energy: -265.261 Base-Backbone interact. energy: -0.382 local terms energy: -273.106667 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.000000 Total energy: -862.178248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.178248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.178248 (E_RNA) where: Base-Base interactions energy: -588.795 where: short stacking energy: -251.502 Base-Backbone interact. energy: -0.134 local terms energy: -273.249840 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.050000 Total energy: -810.382108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.382108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.382108 (E_RNA) where: Base-Base interactions energy: -550.773 where: short stacking energy: -259.078 Base-Backbone interact. energy: -0.507 local terms energy: -259.102561 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.100000 Total energy: -672.272792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.272792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.272792 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -186.683 Base-Backbone interact. energy: -0.363 local terms energy: -223.517306 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.150000 Total energy: -653.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.610976 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -191.117 Base-Backbone interact. energy: -0.530 local terms energy: -217.497488 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -594.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120816 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -180.363 Base-Backbone interact. energy: -1.239 local terms energy: -204.414304 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -476.396579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.396579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396579 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -124.791 Base-Backbone interact. energy: -2.196 local terms energy: -178.430443 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -251.456880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.456880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.456880 (E_RNA) where: Base-Base interactions energy: -109.868 where: short stacking energy: -68.518 Base-Backbone interact. energy: 2.016 local terms energy: -143.605011 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -322.248190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.248190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.248190 (E_RNA) where: Base-Base interactions energy: -176.787 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.004 local terms energy: -145.457893 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -897.188955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.188955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.188955 (E_RNA) where: Base-Base interactions energy: -611.064 where: short stacking energy: -274.310 Base-Backbone interact. energy: -0.942 local terms energy: -285.183052 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -855.487598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.487598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.487598 (E_RNA) where: Base-Base interactions energy: -581.326 where: short stacking energy: -256.139 Base-Backbone interact. energy: -0.332 local terms energy: -273.828762 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.000000 Total energy: -858.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.216274 (E_RNA) where: Base-Base interactions energy: -591.390 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.875 local terms energy: -265.950749 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.050000 Total energy: -787.434175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.434175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.434175 (E_RNA) where: Base-Base interactions energy: -524.482 where: short stacking energy: -231.466 Base-Backbone interact. energy: -0.622 local terms energy: -262.329949 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.100000 Total energy: -708.773037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.773037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.773037 (E_RNA) where: Base-Base interactions energy: -464.951 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.259 local terms energy: -243.563239 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.150000 Total energy: -659.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.445086 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -196.492 Base-Backbone interact. energy: 1.805 local terms energy: -226.199023 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.200000 Total energy: -650.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.710258 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -181.439 Base-Backbone interact. energy: 1.210 local terms energy: -231.446284 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -472.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678993 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -131.206 Base-Backbone interact. energy: 0.144 local terms energy: -188.427333 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -32.108 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -221.119098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.119098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.119098 (E_RNA) where: Base-Base interactions energy: -86.470 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.038 local terms energy: -134.611196 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -246.444753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.444753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.444753 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -76.398 Base-Backbone interact. energy: -1.456 local terms energy: -117.943650 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -899.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.616073 (E_RNA) where: Base-Base interactions energy: -615.256 where: short stacking energy: -271.008 Base-Backbone interact. energy: 0.197 local terms energy: -284.557343 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 0.950000 Total energy: -865.185243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.185243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.185243 (E_RNA) where: Base-Base interactions energy: -606.279 where: short stacking energy: -260.551 Base-Backbone interact. energy: -1.627 local terms energy: -257.279230 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -807.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.428428 (E_RNA) where: Base-Base interactions energy: -569.616 where: short stacking energy: -231.970 Base-Backbone interact. energy: 0.440 local terms energy: -238.251966 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.050000 Total energy: -834.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.138052 (E_RNA) where: Base-Base interactions energy: -571.213 where: short stacking energy: -244.441 Base-Backbone interact. energy: -1.408 local terms energy: -261.517046 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.100000 Total energy: -716.595192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.595192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.595192 (E_RNA) where: Base-Base interactions energy: -478.647 where: short stacking energy: -211.042 Base-Backbone interact. energy: 0.321 local terms energy: -238.269791 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -65.258 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -687.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.121912 (E_RNA) where: Base-Base interactions energy: -460.829 where: short stacking energy: -181.610 Base-Backbone interact. energy: -0.553 local terms energy: -225.739787 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.200000 Total energy: -584.744872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744872 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.873 local terms energy: -207.175739 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -468.806266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.806266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806266 (E_RNA) where: Base-Base interactions energy: -288.918 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.266 local terms energy: -179.622552 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (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: -250.806451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.806451 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -67.737 Base-Backbone interact. energy: 0.559 local terms energy: -151.541889 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -202.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.621440 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -50.870 Base-Backbone interact. energy: 1.361 local terms energy: -138.423004 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: 8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -904.135249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.135249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.135249 (E_RNA) where: Base-Base interactions energy: -609.566 where: short stacking energy: -271.746 Base-Backbone interact. energy: -1.095 local terms energy: -293.474309 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -869.478710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.478710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.478710 (E_RNA) where: Base-Base interactions energy: -600.408 where: short stacking energy: -245.224 Base-Backbone interact. energy: -0.487 local terms energy: -268.583565 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -67.785 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -819.412157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.412157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.412157 (E_RNA) where: Base-Base interactions energy: -548.808 where: short stacking energy: -264.750 Base-Backbone interact. energy: -0.585 local terms energy: -270.019307 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -81.735 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.050000 Total energy: -821.752463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.752463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.752463 (E_RNA) where: Base-Base interactions energy: -565.979 where: short stacking energy: -240.391 Base-Backbone interact. energy: -0.895 local terms energy: -254.879337 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -738.494688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.494688 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -205.463 Base-Backbone interact. energy: -0.322 local terms energy: -252.065464 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -60.485 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -682.501968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.501968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.501968 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.407 local terms energy: -233.056976 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.200000 Total energy: -625.733740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.733740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733740 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.999 local terms energy: -220.264172 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -476.282280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.282280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.282280 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.568 local terms energy: -186.226343 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.300000 Total energy: -230.853136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.853136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.853136 (E_RNA) where: Base-Base interactions energy: -89.426 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.652 local terms energy: -140.775447 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: 5.742 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -209.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.159156 (E_RNA) where: Base-Base interactions energy: -70.168 where: short stacking energy: -65.566 Base-Backbone interact. energy: -0.580 local terms energy: -138.410751 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -900.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.041584 (E_RNA) where: Base-Base interactions energy: -597.464 where: short stacking energy: -255.874 Base-Backbone interact. energy: -0.443 local terms energy: -302.134468 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -82.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -890.449426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.449426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.449426 (E_RNA) where: Base-Base interactions energy: -608.950 where: short stacking energy: -270.771 Base-Backbone interact. energy: -0.753 local terms energy: -280.746710 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.000000 Total energy: -848.031306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.031306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.031306 (E_RNA) where: Base-Base interactions energy: -593.751 where: short stacking energy: -251.020 Base-Backbone interact. energy: 2.840 local terms energy: -257.121001 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.050000 Total energy: -784.471220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.471220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.471220 (E_RNA) where: Base-Base interactions energy: -510.868 where: short stacking energy: -213.205 Base-Backbone interact. energy: -0.441 local terms energy: -273.162128 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.100000 Total energy: -711.804128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.804128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.804128 (E_RNA) where: Base-Base interactions energy: -480.779 where: short stacking energy: -195.547 Base-Backbone interact. energy: 0.321 local terms energy: -231.346171 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -676.317780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.317780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.317780 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.300 local terms energy: -209.164695 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -641.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.644357 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -188.390 Base-Backbone interact. energy: -1.298 local terms energy: -237.422496 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -493.638034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.638034 (E_RNA) where: Base-Base interactions energy: -308.477 where: short stacking energy: -122.197 Base-Backbone interact. energy: 2.667 local terms energy: -187.827887 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -262.066886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.066886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.066886 (E_RNA) where: Base-Base interactions energy: -109.822 where: short stacking energy: -88.806 Base-Backbone interact. energy: 0.543 local terms energy: -152.787283 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -210.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.548901 (E_RNA) where: Base-Base interactions energy: -90.464 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.549 local terms energy: -119.535684 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: 6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -887.124729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.124729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.124729 (E_RNA) where: Base-Base interactions energy: -608.010 where: short stacking energy: -276.847 Base-Backbone interact. energy: -0.239 local terms energy: -278.876369 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -868.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.152424 (E_RNA) where: Base-Base interactions energy: -598.656 where: short stacking energy: -251.258 Base-Backbone interact. energy: -1.411 local terms energy: -268.085744 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.000000 Total energy: -871.815796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.815796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.815796 (E_RNA) where: Base-Base interactions energy: -595.783 where: short stacking energy: -252.769 Base-Backbone interact. energy: -1.502 local terms energy: -274.530526 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -789.305031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.305031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.305031 (E_RNA) where: Base-Base interactions energy: -524.494 where: short stacking energy: -233.117 Base-Backbone interact. energy: -0.235 local terms energy: -264.576713 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -73.750 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -709.460270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.460270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.460270 (E_RNA) where: Base-Base interactions energy: -478.646 where: short stacking energy: -218.755 Base-Backbone interact. energy: -0.399 local terms energy: -230.415211 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.150000 Total energy: -664.246894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.246894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.246894 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -199.238 Base-Backbone interact. energy: -1.033 local terms energy: -234.394117 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -685.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.511222 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -197.180 Base-Backbone interact. energy: -1.712 local terms energy: -232.016273 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -460.112303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112303 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.173 local terms energy: -170.583291 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -235.831031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.831031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.831031 (E_RNA) where: Base-Base interactions energy: -90.519 where: short stacking energy: -73.372 Base-Backbone interact. energy: 3.639 local terms energy: -148.950601 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -197.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.554465 (E_RNA) where: Base-Base interactions energy: -65.592 where: short stacking energy: -50.021 Base-Backbone interact. energy: -1.228 local terms energy: -130.733881 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: 5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -888.833353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.833353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.833353 (E_RNA) where: Base-Base interactions energy: -601.726 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.826 local terms energy: -286.281500 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 0.950000 Total energy: -876.753351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.753351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.753351 (E_RNA) where: Base-Base interactions energy: -594.166 where: short stacking energy: -257.950 Base-Backbone interact. energy: 0.314 local terms energy: -282.901887 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -846.420187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.420187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.420187 (E_RNA) where: Base-Base interactions energy: -576.106 where: short stacking energy: -235.092 Base-Backbone interact. energy: -0.934 local terms energy: -269.379647 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -790.079853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.079853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.079853 (E_RNA) where: Base-Base interactions energy: -529.405 where: short stacking energy: -225.014 Base-Backbone interact. energy: -0.076 local terms energy: -260.598539 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -700.856939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.856939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.856939 (E_RNA) where: Base-Base interactions energy: -459.721 where: short stacking energy: -216.385 Base-Backbone interact. energy: 0.575 local terms energy: -241.711058 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -63.643 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -676.423595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.423595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.423595 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.842 local terms energy: -229.372931 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -58.120 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -635.060848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.060848 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.500 local terms energy: -219.889224 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225732 (E_RNA) where: Base-Base interactions energy: -334.156 where: short stacking energy: -154.120 Base-Backbone interact. energy: 0.278 local terms energy: -171.348009 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -32.684 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -235.223291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.223291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.223291 (E_RNA) where: Base-Base interactions energy: -98.702 where: short stacking energy: -78.617 Base-Backbone interact. energy: 0.762 local terms energy: -137.283326 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 0.891 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -214.107070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.107070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.107070 (E_RNA) where: Base-Base interactions energy: -80.073 where: short stacking energy: -63.438 Base-Backbone interact. energy: 0.011 local terms energy: -134.045401 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: 9.333 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -888.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.420004 (E_RNA) where: Base-Base interactions energy: -615.211 where: short stacking energy: -271.581 Base-Backbone interact. energy: -0.454 local terms energy: -272.755133 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -84.164 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 0.950000 Total energy: -854.096996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.096996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.096996 (E_RNA) where: Base-Base interactions energy: -587.957 where: short stacking energy: -248.522 Base-Backbone interact. energy: -1.419 local terms energy: -264.721141 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.000000 Total energy: -870.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.668224 (E_RNA) where: Base-Base interactions energy: -589.858 where: short stacking energy: -248.083 Base-Backbone interact. energy: -2.292 local terms energy: -278.517354 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.050000 Total energy: -778.620125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.620125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.620125 (E_RNA) where: Base-Base interactions energy: -521.490 where: short stacking energy: -210.844 Base-Backbone interact. energy: -0.075 local terms energy: -257.055414 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -730.845652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.845652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.845652 (E_RNA) where: Base-Base interactions energy: -491.301 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.909 local terms energy: -238.635515 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.150000 Total energy: -682.426072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426072 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -185.484 Base-Backbone interact. energy: -1.241 local terms energy: -225.683830 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -639.021573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.021573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.021573 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -182.873 Base-Backbone interact. energy: -0.591 local terms energy: -207.038763 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -561.598576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598576 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.796 local terms energy: -178.124373 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.300000 Total energy: -235.151453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.151453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.151453 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -58.566 Base-Backbone interact. energy: -1.907 local terms energy: -155.645753 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: 4.628 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -213.268814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.268814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.268814 (E_RNA) where: Base-Base interactions energy: -69.024 where: short stacking energy: -40.411 Base-Backbone interact. energy: -1.447 local terms energy: -142.797523 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -896.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.945047 (E_RNA) where: Base-Base interactions energy: -619.652 where: short stacking energy: -268.051 Base-Backbone interact. energy: -0.707 local terms energy: -276.585773 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 0.950000 Total energy: -864.187070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.187070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.187070 (E_RNA) where: Base-Base interactions energy: -592.465 where: short stacking energy: -255.302 Base-Backbone interact. energy: 0.757 local terms energy: -272.479088 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.000000 Total energy: -823.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.886849 (E_RNA) where: Base-Base interactions energy: -558.271 where: short stacking energy: -238.130 Base-Backbone interact. energy: 1.974 local terms energy: -267.589872 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -70.202 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -776.337340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.337340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.337340 (E_RNA) where: Base-Base interactions energy: -526.989 where: short stacking energy: -229.494 Base-Backbone interact. energy: -0.529 local terms energy: -248.819283 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -73.037 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.100000 Total energy: -678.950655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.950655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.950655 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -184.676 Base-Backbone interact. energy: -2.194 local terms energy: -222.444424 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.150000 Total energy: -709.218819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.218819 (E_RNA) where: Base-Base interactions energy: -476.005 where: short stacking energy: -208.660 Base-Backbone interact. energy: 0.016 local terms energy: -233.229867 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -63.234 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -654.519560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.519560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.519560 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -189.717 Base-Backbone interact. energy: -1.051 local terms energy: -211.599801 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -488.778306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.778306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778306 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.433 local terms energy: -173.425574 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -26.275 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -236.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545778 (E_RNA) where: Base-Base interactions energy: -104.175 where: short stacking energy: -87.009 Base-Backbone interact. energy: 1.830 local terms energy: -134.200330 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -214.090453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.090453 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.829 local terms energy: -129.026586 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -901.270764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.270764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.270764 (E_RNA) where: Base-Base interactions energy: -617.914 where: short stacking energy: -254.704 Base-Backbone interact. energy: -0.010 local terms energy: -283.346598 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 0.950000 Total energy: -852.735013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.735013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.735013 (E_RNA) where: Base-Base interactions energy: -586.021 where: short stacking energy: -252.222 Base-Backbone interact. energy: 2.546 local terms energy: -269.259736 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.000000 Total energy: -851.219314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.219314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.219314 (E_RNA) where: Base-Base interactions energy: -599.315 where: short stacking energy: -255.387 Base-Backbone interact. energy: -0.729 local terms energy: -251.175432 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.050000 Total energy: -768.856597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.856597 (E_RNA) where: Base-Base interactions energy: -520.589 where: short stacking energy: -224.016 Base-Backbone interact. energy: -0.204 local terms energy: -248.063580 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -732.527636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.527636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.527636 (E_RNA) where: Base-Base interactions energy: -493.215 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.312 local terms energy: -239.000555 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -725.452187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.452187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.452187 (E_RNA) where: Base-Base interactions energy: -475.722 where: short stacking energy: -203.776 Base-Backbone interact. energy: -0.857 local terms energy: -248.872743 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.200000 Total energy: -639.508168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.508168 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -193.127 Base-Backbone interact. energy: 1.242 local terms energy: -201.906307 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -516.333420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.333420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333420 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.177 local terms energy: -186.143636 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -219.960680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.960680 (E_RNA) where: Base-Base interactions energy: -87.198 where: short stacking energy: -66.226 Base-Backbone interact. energy: 1.768 local terms energy: -134.530999 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: 5.057 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -212.232564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.232564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232564 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.779 local terms energy: -148.495736 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: 9.917 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -908.797126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.797126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.797126 (E_RNA) where: Base-Base interactions energy: -625.777 where: short stacking energy: -270.217 Base-Backbone interact. energy: -0.341 local terms energy: -282.679689 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -84.938 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 0.950000 Total energy: -860.434356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.434356 (E_RNA) where: Base-Base interactions energy: -587.512 where: short stacking energy: -247.794 Base-Backbone interact. energy: -0.589 local terms energy: -272.333290 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.000000 Total energy: -858.815820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.815820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.815820 (E_RNA) where: Base-Base interactions energy: -599.472 where: short stacking energy: -265.897 Base-Backbone interact. energy: -0.921 local terms energy: -258.422523 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.050000 Total energy: -795.399033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.399033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.399033 (E_RNA) where: Base-Base interactions energy: -544.736 where: short stacking energy: -246.514 Base-Backbone interact. energy: -0.023 local terms energy: -250.640618 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.100000 Total energy: -745.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.066691 (E_RNA) where: Base-Base interactions energy: -536.884 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.668 local terms energy: -207.515198 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -59.949 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -705.954814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.954814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954814 (E_RNA) where: Base-Base interactions energy: -466.017 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.299 local terms energy: -239.638165 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -633.757934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.757934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757934 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.967 local terms energy: -227.018204 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -519.528628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.528628 (E_RNA) where: Base-Base interactions energy: -321.415 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.474 local terms energy: -197.638950 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.300000 Total energy: -265.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.719955 (E_RNA) where: Base-Base interactions energy: -111.136 where: short stacking energy: -71.646 Base-Backbone interact. energy: -1.651 local terms energy: -152.932785 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -7.865 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -211.620367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.620367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.620367 (E_RNA) where: Base-Base interactions energy: -54.242 where: short stacking energy: -51.955 Base-Backbone interact. energy: 0.816 local terms energy: -158.194148 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -889.307170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.307170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.307170 (E_RNA) where: Base-Base interactions energy: -613.637 where: short stacking energy: -266.406 Base-Backbone interact. energy: -0.654 local terms energy: -275.016219 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 0.950000 Total energy: -872.293648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.293648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.293648 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -248.258 Base-Backbone interact. energy: -0.424 local terms energy: -279.710266 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -868.628780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.628780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.628780 (E_RNA) where: Base-Base interactions energy: -596.278 where: short stacking energy: -252.253 Base-Backbone interact. energy: -0.531 local terms energy: -271.819519 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -75.933 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -791.000308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.000308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.000308 (E_RNA) where: Base-Base interactions energy: -531.408 where: short stacking energy: -225.261 Base-Backbone interact. energy: -1.092 local terms energy: -258.501031 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.100000 Total energy: -722.001541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.001541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.001541 (E_RNA) where: Base-Base interactions energy: -505.403 where: short stacking energy: -196.482 Base-Backbone interact. energy: -1.182 local terms energy: -215.416620 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -55.120 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -713.664054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.664054 (E_RNA) where: Base-Base interactions energy: -476.254 where: short stacking energy: -200.860 Base-Backbone interact. energy: -2.158 local terms energy: -235.252219 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -659.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.592545 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -175.101 Base-Backbone interact. energy: 2.837 local terms energy: -218.012628 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -548.174701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174701 (E_RNA) where: Base-Base interactions energy: -342.209 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.835 local terms energy: -205.131007 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -232.835831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.835831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.835831 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -76.927 Base-Backbone interact. energy: 2.088 local terms energy: -116.856984 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: 8.436 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -225.488538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.488538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.488538 (E_RNA) where: Base-Base interactions energy: -95.866 where: short stacking energy: -81.432 Base-Backbone interact. energy: 1.670 local terms energy: -131.292613 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -887.768066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.768066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.768066 (E_RNA) where: Base-Base interactions energy: -619.385 where: short stacking energy: -268.307 Base-Backbone interact. energy: -0.350 local terms energy: -268.033204 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 0.950000 Total energy: -854.208313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.208313 (E_RNA) where: Base-Base interactions energy: -582.190 where: short stacking energy: -249.232 Base-Backbone interact. energy: -0.563 local terms energy: -271.455268 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -83.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -860.195405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.195405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.195405 (E_RNA) where: Base-Base interactions energy: -592.718 where: short stacking energy: -253.165 Base-Backbone interact. energy: -0.419 local terms energy: -267.058711 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -776.024951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.024951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024951 (E_RNA) where: Base-Base interactions energy: -535.324 where: short stacking energy: -211.126 Base-Backbone interact. energy: -0.926 local terms energy: -239.775578 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.100000 Total energy: -718.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.472995 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -191.613 Base-Backbone interact. energy: -0.317 local terms energy: -227.870029 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.150000 Total energy: -709.293913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.293913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.293913 (E_RNA) where: Base-Base interactions energy: -484.165 where: short stacking energy: -210.087 Base-Backbone interact. energy: 1.867 local terms energy: -226.995864 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.200000 Total energy: -654.542251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.542251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.542251 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.266 local terms energy: -205.846886 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -533.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995255 (E_RNA) where: Base-Base interactions energy: -302.505 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.861 local terms energy: -230.629211 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.300000 Total energy: -213.703872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.703872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.703872 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.942 local terms energy: -138.432329 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: 16.620 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -214.888835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888835 (E_RNA) where: Base-Base interactions energy: -70.153 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.647 local terms energy: -144.088681 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -892.498056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.498056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.498056 (E_RNA) where: Base-Base interactions energy: -612.647 where: short stacking energy: -250.605 Base-Backbone interact. energy: -0.153 local terms energy: -279.698592 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -78.551 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 0.950000 Total energy: -856.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.992225 (E_RNA) where: Base-Base interactions energy: -569.814 where: short stacking energy: -244.873 Base-Backbone interact. energy: -0.290 local terms energy: -286.888736 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -83.323 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.000000 Total energy: -845.609957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.609957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.609957 (E_RNA) where: Base-Base interactions energy: -580.163 where: short stacking energy: -249.198 Base-Backbone interact. energy: -0.924 local terms energy: -264.523642 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.050000 Total energy: -816.325636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.325636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.325636 (E_RNA) where: Base-Base interactions energy: -565.467 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.387 local terms energy: -250.471518 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.100000 Total energy: -728.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.154335 (E_RNA) where: Base-Base interactions energy: -491.479 where: short stacking energy: -194.094 Base-Backbone interact. energy: -0.167 local terms energy: -236.508239 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.150000 Total energy: -716.607423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.607423 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -204.380 Base-Backbone interact. energy: -1.614 local terms energy: -246.867177 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.200000 Total energy: -645.529712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.529712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.529712 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.095 local terms energy: -209.978998 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -533.361547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361547 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -153.463 Base-Backbone interact. energy: 0.430 local terms energy: -195.512711 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.300000 Total energy: -223.175012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.175012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.175012 (E_RNA) where: Base-Base interactions energy: -68.599 where: short stacking energy: -61.407 Base-Backbone interact. energy: 0.944 local terms energy: -155.519814 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -258.155134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.155134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155134 (E_RNA) where: Base-Base interactions energy: -104.834 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.863 local terms energy: -152.457531 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -885.877384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.877384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.877384 (E_RNA) where: Base-Base interactions energy: -603.982 where: short stacking energy: -256.334 Base-Backbone interact. energy: 0.389 local terms energy: -282.284449 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -870.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.574859 (E_RNA) where: Base-Base interactions energy: -596.860 where: short stacking energy: -254.539 Base-Backbone interact. energy: -0.370 local terms energy: -273.345345 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.000000 Total energy: -840.783127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.783127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.783127 (E_RNA) where: Base-Base interactions energy: -574.024 where: short stacking energy: -235.234 Base-Backbone interact. energy: -0.553 local terms energy: -266.206069 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -77.366 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.050000 Total energy: -794.081005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.081005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.081005 (E_RNA) where: Base-Base interactions energy: -546.909 where: short stacking energy: -234.205 Base-Backbone interact. energy: -0.131 local terms energy: -247.041404 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.100000 Total energy: -725.482075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.482075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.482075 (E_RNA) where: Base-Base interactions energy: -503.604 where: short stacking energy: -214.880 Base-Backbone interact. energy: -0.733 local terms energy: -221.145114 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -713.879857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.879857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.879857 (E_RNA) where: Base-Base interactions energy: -490.678 where: short stacking energy: -203.228 Base-Backbone interact. energy: -1.680 local terms energy: -221.522040 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.200000 Total energy: -672.974200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.974200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.974200 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -195.854 Base-Backbone interact. energy: 0.087 local terms energy: -193.892835 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -542.157771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157771 (E_RNA) where: Base-Base interactions energy: -343.086 where: short stacking energy: -140.722 Base-Backbone interact. energy: -1.299 local terms energy: -197.772453 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -262.167130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.167130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167130 (E_RNA) where: Base-Base interactions energy: -138.817 where: short stacking energy: -65.320 Base-Backbone interact. energy: 2.055 local terms energy: -125.405003 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 2.626 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -217.104502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.104502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.104502 (E_RNA) where: Base-Base interactions energy: -92.901 where: short stacking energy: -42.103 Base-Backbone interact. energy: -1.212 local terms energy: -122.991755 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: 14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -887.091413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.091413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.091413 (E_RNA) where: Base-Base interactions energy: -600.581 where: short stacking energy: -261.885 Base-Backbone interact. energy: -2.316 local terms energy: -284.194179 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -81.323 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 0.950000 Total energy: -867.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.883747 (E_RNA) where: Base-Base interactions energy: -593.811 where: short stacking energy: -255.141 Base-Backbone interact. energy: -0.306 local terms energy: -273.765925 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -79.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -850.134276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.134276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.134276 (E_RNA) where: Base-Base interactions energy: -596.051 where: short stacking energy: -243.657 Base-Backbone interact. energy: -0.639 local terms energy: -253.443740 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.050000 Total energy: -789.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.714787 (E_RNA) where: Base-Base interactions energy: -546.267 where: short stacking energy: -235.863 Base-Backbone interact. energy: -0.375 local terms energy: -243.073640 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -757.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.186996 (E_RNA) where: Base-Base interactions energy: -532.704 where: short stacking energy: -221.073 Base-Backbone interact. energy: -0.664 local terms energy: -223.818732 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.150000 Total energy: -732.824185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.824185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.824185 (E_RNA) where: Base-Base interactions energy: -493.291 where: short stacking energy: -203.509 Base-Backbone interact. energy: -2.135 local terms energy: -237.398184 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.200000 Total energy: -701.233640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.233640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.233640 (E_RNA) where: Base-Base interactions energy: -484.799 where: short stacking energy: -192.652 Base-Backbone interact. energy: -0.494 local terms energy: -215.940589 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -525.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972533 (E_RNA) where: Base-Base interactions energy: -329.284 where: short stacking energy: -131.319 Base-Backbone interact. energy: -1.195 local terms energy: -195.493835 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.300000 Total energy: -218.242733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.242733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.242733 (E_RNA) where: Base-Base interactions energy: -84.238 where: short stacking energy: -77.744 Base-Backbone interact. energy: -2.048 local terms energy: -131.957505 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -204.281132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.281132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.281132 (E_RNA) where: Base-Base interactions energy: -64.916 where: short stacking energy: -62.745 Base-Backbone interact. energy: 1.675 local terms energy: -141.040038 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -883.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.855994 (E_RNA) where: Base-Base interactions energy: -609.498 where: short stacking energy: -253.883 Base-Backbone interact. energy: -1.627 local terms energy: -272.731399 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -872.747596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.747596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.747596 (E_RNA) where: Base-Base interactions energy: -610.368 where: short stacking energy: -266.499 Base-Backbone interact. energy: 0.907 local terms energy: -263.286882 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -85.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -854.328385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.328385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.328385 (E_RNA) where: Base-Base interactions energy: -601.947 where: short stacking energy: -246.218 Base-Backbone interact. energy: -0.706 local terms energy: -251.675838 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.050000 Total energy: -790.897108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.897108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.897108 (E_RNA) where: Base-Base interactions energy: -548.595 where: short stacking energy: -249.953 Base-Backbone interact. energy: -0.381 local terms energy: -241.921712 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -768.728731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.728731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.728731 (E_RNA) where: Base-Base interactions energy: -531.133 where: short stacking energy: -229.889 Base-Backbone interact. energy: -1.973 local terms energy: -235.622376 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.150000 Total energy: -709.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.037000 (E_RNA) where: Base-Base interactions energy: -472.571 where: short stacking energy: -213.744 Base-Backbone interact. energy: -1.016 local terms energy: -235.449779 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -69.643 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -649.302676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.302676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.302676 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.496 local terms energy: -204.918167 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -537.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309191 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -158.757 Base-Backbone interact. energy: 0.999 local terms energy: -167.682322 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.300000 Total energy: -226.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.021075 (E_RNA) where: Base-Base interactions energy: -100.006 where: short stacking energy: -92.368 Base-Backbone interact. energy: -1.362 local terms energy: -124.653402 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -224.575651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.575651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575651 (E_RNA) where: Base-Base interactions energy: -75.666 where: short stacking energy: -62.186 Base-Backbone interact. energy: 1.927 local terms energy: -150.836688 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -881.865134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.865134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.865134 (E_RNA) where: Base-Base interactions energy: -618.158 where: short stacking energy: -251.604 Base-Backbone interact. energy: -1.374 local terms energy: -262.333289 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -872.615658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.615658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.615658 (E_RNA) where: Base-Base interactions energy: -617.560 where: short stacking energy: -265.662 Base-Backbone interact. energy: -0.315 local terms energy: -254.740613 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -80.263 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -858.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.973254 (E_RNA) where: Base-Base interactions energy: -605.614 where: short stacking energy: -258.412 Base-Backbone interact. energy: -0.118 local terms energy: -253.241368 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -80.220 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.050000 Total energy: -769.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.406099 (E_RNA) where: Base-Base interactions energy: -522.866 where: short stacking energy: -233.533 Base-Backbone interact. energy: -1.433 local terms energy: -245.106862 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.100000 Total energy: -760.475278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.475278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.475278 (E_RNA) where: Base-Base interactions energy: -521.332 where: short stacking energy: -210.219 Base-Backbone interact. energy: -1.657 local terms energy: -237.486371 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -714.622969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.622969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.622969 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.861 local terms energy: -220.918336 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.200000 Total energy: -629.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.280605 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -177.486 Base-Backbone interact. energy: -1.150 local terms energy: -195.908774 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.443276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443276 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.392 local terms energy: -198.767331 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.300000 Total energy: -230.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282404 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -73.164 Base-Backbone interact. energy: 6.457 local terms energy: -156.431078 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -5.750 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -229.650804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.650804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.650804 (E_RNA) where: Base-Base interactions energy: -91.366 where: short stacking energy: -79.167 Base-Backbone interact. energy: -1.039 local terms energy: -137.245083 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -911.588129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.588129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.588129 (E_RNA) where: Base-Base interactions energy: -630.681 where: short stacking energy: -255.551 Base-Backbone interact. energy: 2.502 local terms energy: -283.408844 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -864.945961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.945961 (E_RNA) where: Base-Base interactions energy: -597.398 where: short stacking energy: -254.505 Base-Backbone interact. energy: -1.239 local terms energy: -266.308639 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -854.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.617081 (E_RNA) where: Base-Base interactions energy: -579.682 where: short stacking energy: -249.438 Base-Backbone interact. energy: -0.418 local terms energy: -274.516292 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.050000 Total energy: -797.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257637 (E_RNA) where: Base-Base interactions energy: -534.067 where: short stacking energy: -239.039 Base-Backbone interact. energy: -1.082 local terms energy: -262.109205 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -721.468048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.468048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.468048 (E_RNA) where: Base-Base interactions energy: -479.377 where: short stacking energy: -220.340 Base-Backbone interact. energy: 0.643 local terms energy: -242.733966 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -681.229389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.229389 (E_RNA) where: Base-Base interactions energy: -450.955 where: short stacking energy: -191.388 Base-Backbone interact. energy: -0.618 local terms energy: -229.656921 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.200000 Total energy: -655.665211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.665211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.665211 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -177.324 Base-Backbone interact. energy: 0.886 local terms energy: -227.926715 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -504.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252084 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.446 local terms energy: -179.456824 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.585 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -223.478332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.478332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.478332 (E_RNA) where: Base-Base interactions energy: -82.881 where: short stacking energy: -79.524 Base-Backbone interact. energy: -1.074 local terms energy: -139.523704 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -221.110324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.110324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.110324 (E_RNA) where: Base-Base interactions energy: -94.479 where: short stacking energy: -61.451 Base-Backbone interact. energy: 2.605 local terms energy: -129.236539 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -930.094839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.094839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.094839 (E_RNA) where: Base-Base interactions energy: -632.671 where: short stacking energy: -259.072 Base-Backbone interact. energy: -3.447 local terms energy: -293.977417 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -871.578326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.578326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.578326 (E_RNA) where: Base-Base interactions energy: -582.417 where: short stacking energy: -246.611 Base-Backbone interact. energy: -0.708 local terms energy: -288.452912 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.000000 Total energy: -870.422684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.422684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.422684 (E_RNA) where: Base-Base interactions energy: -601.556 where: short stacking energy: -267.406 Base-Backbone interact. energy: -0.491 local terms energy: -268.375185 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.050000 Total energy: -774.318906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.318906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.318906 (E_RNA) where: Base-Base interactions energy: -528.769 where: short stacking energy: -230.048 Base-Backbone interact. energy: -1.945 local terms energy: -243.604931 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -719.758194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.758194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.758194 (E_RNA) where: Base-Base interactions energy: -474.671 where: short stacking energy: -211.106 Base-Backbone interact. energy: -0.911 local terms energy: -244.176139 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -67.542 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -685.101006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.101006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.101006 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -205.445 Base-Backbone interact. energy: 0.301 local terms energy: -213.392001 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.200000 Total energy: -657.363227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.363227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.363227 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -185.955 Base-Backbone interact. energy: -0.360 local terms energy: -217.496136 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -478.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318511 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -150.983 Base-Backbone interact. energy: -1.245 local terms energy: -190.193190 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.300000 Total energy: -219.228817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.228817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.228817 (E_RNA) where: Base-Base interactions energy: -73.347 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.692 local terms energy: -145.190205 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -230.936471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.936471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.936471 (E_RNA) where: Base-Base interactions energy: -78.042 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.735 local terms energy: -152.159836 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: 2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -888.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.238478 (E_RNA) where: Base-Base interactions energy: -602.980 where: short stacking energy: -253.523 Base-Backbone interact. energy: -2.781 local terms energy: -282.477618 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -87.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -868.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.582446 (E_RNA) where: Base-Base interactions energy: -597.239 where: short stacking energy: -247.005 Base-Backbone interact. energy: -0.182 local terms energy: -271.161176 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -867.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.181741 (E_RNA) where: Base-Base interactions energy: -598.151 where: short stacking energy: -254.661 Base-Backbone interact. energy: 1.014 local terms energy: -270.044798 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.050000 Total energy: -772.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.683254 (E_RNA) where: Base-Base interactions energy: -521.389 where: short stacking energy: -217.622 Base-Backbone interact. energy: -0.102 local terms energy: -251.192449 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -68.608 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -757.184229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.184229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.184229 (E_RNA) where: Base-Base interactions energy: -508.322 where: short stacking energy: -213.787 Base-Backbone interact. energy: -2.124 local terms energy: -246.737532 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.150000 Total energy: -662.790687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.790687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.790687 (E_RNA) where: Base-Base interactions energy: -459.441 where: short stacking energy: -195.633 Base-Backbone interact. energy: -1.719 local terms energy: -201.630621 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.200000 Total energy: -673.175598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.175598 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -189.187 Base-Backbone interact. energy: -0.257 local terms energy: -232.915434 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -443.412782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.412782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412782 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.987 local terms energy: -165.627727 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.300000 Total energy: -228.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.941174 (E_RNA) where: Base-Base interactions energy: -90.333 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.256 local terms energy: -138.352163 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -226.729945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.729945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.729945 (E_RNA) where: Base-Base interactions energy: -64.742 where: short stacking energy: -49.865 Base-Backbone interact. energy: 0.225 local terms energy: -162.213055 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -896.862670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.862670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.862670 (E_RNA) where: Base-Base interactions energy: -612.239 where: short stacking energy: -252.484 Base-Backbone interact. energy: 2.614 local terms energy: -287.237461 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -87.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -860.327769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.327769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.327769 (E_RNA) where: Base-Base interactions energy: -598.765 where: short stacking energy: -245.573 Base-Backbone interact. energy: -0.160 local terms energy: -261.402606 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -74.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -851.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.337656 (E_RNA) where: Base-Base interactions energy: -587.872 where: short stacking energy: -239.309 Base-Backbone interact. energy: 0.724 local terms energy: -264.188979 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -79.316 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.050000 Total energy: -795.264423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.264423 (E_RNA) where: Base-Base interactions energy: -540.486 where: short stacking energy: -224.117 Base-Backbone interact. energy: -0.128 local terms energy: -254.650421 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -720.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.192665 (E_RNA) where: Base-Base interactions energy: -479.978 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.855 local terms energy: -239.359793 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.150000 Total energy: -656.915688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.915688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.915688 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -192.649 Base-Backbone interact. energy: -1.044 local terms energy: -206.327212 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.200000 Total energy: -674.688006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.688006 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.134 local terms energy: -229.096150 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -504.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419237 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -147.831 Base-Backbone interact. energy: 0.166 local terms energy: -191.639486 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.270 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -225.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.851508 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -88.405 Base-Backbone interact. energy: -1.541 local terms energy: -134.516456 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -208.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.151697 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -44.673 Base-Backbone interact. energy: -0.952 local terms energy: -145.924594 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: 16.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -904.032814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.032814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.032814 (E_RNA) where: Base-Base interactions energy: -612.501 where: short stacking energy: -259.119 Base-Backbone interact. energy: -2.689 local terms energy: -288.842328 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 0.950000 Total energy: -884.091181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.091181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.091181 (E_RNA) where: Base-Base interactions energy: -612.513 where: short stacking energy: -265.196 Base-Backbone interact. energy: -0.085 local terms energy: -271.493717 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -844.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.305184 (E_RNA) where: Base-Base interactions energy: -570.703 where: short stacking energy: -239.252 Base-Backbone interact. energy: -0.691 local terms energy: -272.911187 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -79.010 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.050000 Total energy: -782.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.950307 (E_RNA) where: Base-Base interactions energy: -520.121 where: short stacking energy: -244.876 Base-Backbone interact. energy: -0.322 local terms energy: -262.507170 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -723.154161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.154161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.154161 (E_RNA) where: Base-Base interactions energy: -496.149 where: short stacking energy: -219.582 Base-Backbone interact. energy: -0.600 local terms energy: -226.404644 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.150000 Total energy: -694.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.224323 (E_RNA) where: Base-Base interactions energy: -467.602 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.827 local terms energy: -225.795317 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -660.012509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.012509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.012509 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -181.258 Base-Backbone interact. energy: 1.346 local terms energy: -219.638699 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -426.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.121641 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -133.417 Base-Backbone interact. energy: -1.124 local terms energy: -186.900237 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.300000 Total energy: -276.882276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.882276 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -94.456 Base-Backbone interact. energy: 0.072 local terms energy: -134.739221 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -214.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.046926 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.823 local terms energy: -133.757972 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: 4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -863.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.776461 (E_RNA) where: Base-Base interactions energy: -581.191 where: short stacking energy: -255.301 Base-Backbone interact. energy: -1.302 local terms energy: -281.283183 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 0.950000 Total energy: -875.735056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.735056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.735056 (E_RNA) where: Base-Base interactions energy: -618.106 where: short stacking energy: -256.359 Base-Backbone interact. energy: -0.706 local terms energy: -256.923567 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -844.786721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.786721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.786721 (E_RNA) where: Base-Base interactions energy: -574.187 where: short stacking energy: -250.179 Base-Backbone interact. energy: -0.334 local terms energy: -270.265844 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.050000 Total energy: -815.417708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.417708 (E_RNA) where: Base-Base interactions energy: -553.310 where: short stacking energy: -223.707 Base-Backbone interact. energy: -1.843 local terms energy: -260.264870 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -733.384597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.384597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.384597 (E_RNA) where: Base-Base interactions energy: -489.779 where: short stacking energy: -219.772 Base-Backbone interact. energy: -1.036 local terms energy: -242.569771 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -735.893009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.893009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.893009 (E_RNA) where: Base-Base interactions energy: -494.233 where: short stacking energy: -210.738 Base-Backbone interact. energy: -0.758 local terms energy: -240.902267 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.200000 Total energy: -683.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.028360 (E_RNA) where: Base-Base interactions energy: -460.716 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.431 local terms energy: -221.881240 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -418.744273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.744273 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -125.633 Base-Backbone interact. energy: 0.261 local terms energy: -179.214663 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -279.896277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896277 (E_RNA) where: Base-Base interactions energy: -134.003 where: short stacking energy: -82.872 Base-Backbone interact. energy: 2.300 local terms energy: -148.193363 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -215.180533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.180533 (E_RNA) where: Base-Base interactions energy: -77.427 where: short stacking energy: -51.313 Base-Backbone interact. energy: 7.197 local terms energy: -144.949652 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -878.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.003945 (E_RNA) where: Base-Base interactions energy: -602.528 where: short stacking energy: -260.515 Base-Backbone interact. energy: -2.092 local terms energy: -273.383903 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -84.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -856.440901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.440901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.440901 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -252.429 Base-Backbone interact. energy: -0.044 local terms energy: -262.155276 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -80.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -824.244729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.244729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.244729 (E_RNA) where: Base-Base interactions energy: -563.713 where: short stacking energy: -238.804 Base-Backbone interact. energy: -0.723 local terms energy: -259.809393 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -787.009063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.009063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.009063 (E_RNA) where: Base-Base interactions energy: -538.791 where: short stacking energy: -230.170 Base-Backbone interact. energy: -1.391 local terms energy: -246.827075 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -715.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.620809 (E_RNA) where: Base-Base interactions energy: -462.180 where: short stacking energy: -209.273 Base-Backbone interact. energy: -0.945 local terms energy: -252.495057 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.150000 Total energy: -691.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.366125 (E_RNA) where: Base-Base interactions energy: -475.977 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.844 local terms energy: -214.545785 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -659.660132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.660132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.660132 (E_RNA) where: Base-Base interactions energy: -455.959 where: short stacking energy: -182.874 Base-Backbone interact. energy: -1.620 local terms energy: -202.081420 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -432.113718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.113718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.113718 (E_RNA) where: Base-Base interactions energy: -263.500 where: short stacking energy: -128.716 Base-Backbone interact. energy: 1.362 local terms energy: -169.975253 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -253.832875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.832875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.832875 (E_RNA) where: Base-Base interactions energy: -105.309 where: short stacking energy: -68.020 Base-Backbone interact. energy: -1.029 local terms energy: -147.494769 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -210.325613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.325613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.325613 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.529 local terms energy: -127.635083 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: 0.840 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -879.889462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.889462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.889462 (E_RNA) where: Base-Base interactions energy: -590.464 where: short stacking energy: -237.066 Base-Backbone interact. energy: -0.976 local terms energy: -288.449427 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 0.950000 Total energy: -868.347093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.347093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.347093 (E_RNA) where: Base-Base interactions energy: -608.007 where: short stacking energy: -269.277 Base-Backbone interact. energy: -0.077 local terms energy: -260.262834 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -81.708 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -820.134071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.134071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.134071 (E_RNA) where: Base-Base interactions energy: -553.109 where: short stacking energy: -219.049 Base-Backbone interact. energy: -0.329 local terms energy: -266.696055 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -787.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103407 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -231.583 Base-Backbone interact. energy: -0.422 local terms energy: -236.313994 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -693.669469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.669469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.669469 (E_RNA) where: Base-Base interactions energy: -461.535 where: short stacking energy: -202.713 Base-Backbone interact. energy: -1.722 local terms energy: -230.413131 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -710.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.702734 (E_RNA) where: Base-Base interactions energy: -489.163 where: short stacking energy: -196.136 Base-Backbone interact. energy: -0.754 local terms energy: -220.786112 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -632.384865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.384865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.384865 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.383 local terms energy: -212.305719 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -458.389381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.389381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.389381 (E_RNA) where: Base-Base interactions energy: -261.103 where: short stacking energy: -119.999 Base-Backbone interact. energy: -1.158 local terms energy: -196.128289 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 1.300000 Total energy: -211.071228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.071228 (E_RNA) where: Base-Base interactions energy: -57.434 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.555 local terms energy: -153.082365 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: 1.029 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -218.128553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.128553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.128553 (E_RNA) where: Base-Base interactions energy: -82.348 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.918 local terms energy: -134.862629 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -885.394069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.394069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.394069 (E_RNA) where: Base-Base interactions energy: -606.576 where: short stacking energy: -250.291 Base-Backbone interact. energy: -0.598 local terms energy: -278.220220 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -80.690 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 0.950000 Total energy: -885.911685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.911685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.911685 (E_RNA) where: Base-Base interactions energy: -606.304 where: short stacking energy: -253.769 Base-Backbone interact. energy: -0.251 local terms energy: -279.355981 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -793.080668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.080668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.080668 (E_RNA) where: Base-Base interactions energy: -536.005 where: short stacking energy: -234.239 Base-Backbone interact. energy: -0.788 local terms energy: -256.287053 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -793.278449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.278449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.278449 (E_RNA) where: Base-Base interactions energy: -541.702 where: short stacking energy: -230.245 Base-Backbone interact. energy: -0.510 local terms energy: -251.067033 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -746.058217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.058217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.058217 (E_RNA) where: Base-Base interactions energy: -511.393 where: short stacking energy: -201.520 Base-Backbone interact. energy: -1.817 local terms energy: -232.847928 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -644.385527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.385527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.385527 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -178.967 Base-Backbone interact. energy: -0.224 local terms energy: -200.769810 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -671.892670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.892670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.892670 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -200.255 Base-Backbone interact. energy: -0.213 local terms energy: -223.938666 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -434.931064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.931064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.931064 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -116.302 Base-Backbone interact. energy: 0.331 local terms energy: -179.956429 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.300000 Total energy: -222.694317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694317 (E_RNA) where: Base-Base interactions energy: -81.781 where: short stacking energy: -69.555 Base-Backbone interact. energy: -0.887 local terms energy: -140.026569 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: 10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -239.163347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.163347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.163347 (E_RNA) where: Base-Base interactions energy: -108.163 where: short stacking energy: -59.351 Base-Backbone interact. energy: 0.080 local terms energy: -131.079928 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -872.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.171361 (E_RNA) where: Base-Base interactions energy: -590.800 where: short stacking energy: -251.557 Base-Backbone interact. energy: -0.460 local terms energy: -280.910802 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.950000 Total energy: -872.181872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.181872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.181872 (E_RNA) where: Base-Base interactions energy: -600.370 where: short stacking energy: -266.858 Base-Backbone interact. energy: -0.801 local terms energy: -271.011015 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.000000 Total energy: -775.089308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.089308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.089308 (E_RNA) where: Base-Base interactions energy: -538.717 where: short stacking energy: -227.087 Base-Backbone interact. energy: -1.552 local terms energy: -234.820296 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -803.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.760019 (E_RNA) where: Base-Base interactions energy: -555.338 where: short stacking energy: -232.463 Base-Backbone interact. energy: -0.848 local terms energy: -247.573733 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -757.874972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.874972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.874972 (E_RNA) where: Base-Base interactions energy: -524.262 where: short stacking energy: -212.152 Base-Backbone interact. energy: 0.271 local terms energy: -233.884274 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -59.372 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -688.267414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.267414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.267414 (E_RNA) where: Base-Base interactions energy: -463.777 where: short stacking energy: -197.074 Base-Backbone interact. energy: -0.423 local terms energy: -224.068371 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.200000 Total energy: -639.279614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.279614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.279614 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -185.909 Base-Backbone interact. energy: -0.744 local terms energy: -203.187235 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -457.959126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.959126 (E_RNA) where: Base-Base interactions energy: -275.726 where: short stacking energy: -118.201 Base-Backbone interact. energy: 2.014 local terms energy: -184.247342 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.300000 Total energy: -226.191865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.191865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.191865 (E_RNA) where: Base-Base interactions energy: -78.763 where: short stacking energy: -59.270 Base-Backbone interact. energy: 0.959 local terms energy: -148.388171 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -221.039936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.039936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.039936 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -65.386 Base-Backbone interact. energy: -0.768 local terms energy: -130.159837 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: 10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -886.943223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.943223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.943223 (E_RNA) where: Base-Base interactions energy: -597.473 where: short stacking energy: -259.326 Base-Backbone interact. energy: -0.221 local terms energy: -289.248776 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -882.018409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.018409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.018409 (E_RNA) where: Base-Base interactions energy: -605.895 where: short stacking energy: -253.262 Base-Backbone interact. energy: -1.833 local terms energy: -274.291011 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -838.654211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.654211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.654211 (E_RNA) where: Base-Base interactions energy: -579.163 where: short stacking energy: -249.216 Base-Backbone interact. energy: -0.740 local terms energy: -258.751968 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.050000 Total energy: -781.447248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.447248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.447248 (E_RNA) where: Base-Base interactions energy: -532.195 where: short stacking energy: -232.048 Base-Backbone interact. energy: -1.090 local terms energy: -248.162585 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -747.685112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.685112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.685112 (E_RNA) where: Base-Base interactions energy: -512.258 where: short stacking energy: -223.022 Base-Backbone interact. energy: 0.156 local terms energy: -235.583135 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.150000 Total energy: -683.914964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.914964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.914964 (E_RNA) where: Base-Base interactions energy: -468.348 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.632 local terms energy: -214.935678 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.200000 Total energy: -662.542676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.542676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.542676 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.253 local terms energy: -201.456235 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -51.242 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -433.082758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.082758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.082758 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.943 local terms energy: -185.898324 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -19.367 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -223.030320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030320 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -63.839 Base-Backbone interact. energy: 1.119 local terms energy: -151.810910 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -202.276805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.276805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.276805 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -53.283 Base-Backbone interact. energy: 1.800 local terms energy: -147.333082 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -897.230338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.230338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.230338 (E_RNA) where: Base-Base interactions energy: -625.074 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.613 local terms energy: -271.543296 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -871.934598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.934598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.934598 (E_RNA) where: Base-Base interactions energy: -596.033 where: short stacking energy: -258.036 Base-Backbone interact. energy: -0.772 local terms energy: -275.130207 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -872.189624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.189624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.189624 (E_RNA) where: Base-Base interactions energy: -607.276 where: short stacking energy: -246.280 Base-Backbone interact. energy: -0.608 local terms energy: -264.305844 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -762.411991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.411991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.411991 (E_RNA) where: Base-Base interactions energy: -518.712 where: short stacking energy: -219.732 Base-Backbone interact. energy: -0.341 local terms energy: -243.358364 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -736.717307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.717307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.717307 (E_RNA) where: Base-Base interactions energy: -486.855 where: short stacking energy: -198.674 Base-Backbone interact. energy: -1.572 local terms energy: -248.291186 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.150000 Total energy: -661.106755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.106755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.106755 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -188.192 Base-Backbone interact. energy: -0.428 local terms energy: -218.323996 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -669.834243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.834243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.834243 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -192.117 Base-Backbone interact. energy: 0.542 local terms energy: -218.607864 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -451.097272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097272 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -128.882 Base-Backbone interact. energy: 0.627 local terms energy: -190.320825 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.300000 Total energy: -248.256262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.256262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.256262 (E_RNA) where: Base-Base interactions energy: -116.382 where: short stacking energy: -74.768 Base-Backbone interact. energy: 0.667 local terms energy: -132.541536 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -224.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.926836 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -73.317 Base-Backbone interact. energy: -1.987 local terms energy: -149.622871 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: 5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -898.028913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.028913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.028913 (E_RNA) where: Base-Base interactions energy: -617.891 where: short stacking energy: -260.417 Base-Backbone interact. energy: -0.436 local terms energy: -279.701268 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -877.808492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.808492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.808492 (E_RNA) where: Base-Base interactions energy: -593.715 where: short stacking energy: -255.186 Base-Backbone interact. energy: -2.073 local terms energy: -282.020321 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.000000 Total energy: -835.624410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.624410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.624410 (E_RNA) where: Base-Base interactions energy: -564.964 where: short stacking energy: -240.152 Base-Backbone interact. energy: -0.431 local terms energy: -270.228997 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -794.113345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.113345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.113345 (E_RNA) where: Base-Base interactions energy: -558.251 where: short stacking energy: -229.449 Base-Backbone interact. energy: -0.105 local terms energy: -235.757597 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -728.963802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.963802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.963802 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -215.603 Base-Backbone interact. energy: -0.199 local terms energy: -228.027283 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.150000 Total energy: -699.394542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.394542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.394542 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -202.121 Base-Backbone interact. energy: -0.276 local terms energy: -225.571997 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.200000 Total energy: -655.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.119939 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -190.554 Base-Backbone interact. energy: -1.114 local terms energy: -216.496724 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -53.120 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -444.988317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.988317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.988317 (E_RNA) where: Base-Base interactions energy: -285.790 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.464 local terms energy: -158.735101 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -25.153 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -237.488018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488018 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.792 local terms energy: -140.256419 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -1.465 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -276.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236776 (E_RNA) where: Base-Base interactions energy: -132.429 where: short stacking energy: -63.524 Base-Backbone interact. energy: -1.678 local terms energy: -142.129968 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -892.968814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.968814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.968814 (E_RNA) where: Base-Base interactions energy: -617.525 where: short stacking energy: -257.738 Base-Backbone interact. energy: -0.629 local terms energy: -274.815203 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -884.415916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.415916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.415916 (E_RNA) where: Base-Base interactions energy: -597.432 where: short stacking energy: -261.281 Base-Backbone interact. energy: -1.217 local terms energy: -285.766744 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -843.243104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.243104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.243104 (E_RNA) where: Base-Base interactions energy: -577.224 where: short stacking energy: -239.969 Base-Backbone interact. energy: -2.298 local terms energy: -263.721093 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -813.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.735466 (E_RNA) where: Base-Base interactions energy: -564.908 where: short stacking energy: -237.059 Base-Backbone interact. energy: 0.697 local terms energy: -249.524388 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -72.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -744.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.739136 (E_RNA) where: Base-Base interactions energy: -509.383 where: short stacking energy: -194.897 Base-Backbone interact. energy: -0.440 local terms energy: -234.915908 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.150000 Total energy: -661.930529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.930529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.930529 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.150 local terms energy: -204.291265 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -656.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.365176 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.537 local terms energy: -225.599272 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -433.859110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.859110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.859110 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -131.768 Base-Backbone interact. energy: 3.093 local terms energy: -172.679821 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.300000 Total energy: -280.409929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.409929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.409929 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -55.226 Base-Backbone interact. energy: 1.277 local terms energy: -163.658678 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -288.547385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.547385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.547385 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -76.914 Base-Backbone interact. energy: 1.241 local terms energy: -146.157184 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -895.667883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.667883 (E_RNA) where: Base-Base interactions energy: -615.704 where: short stacking energy: -260.828 Base-Backbone interact. energy: -0.209 local terms energy: -279.754814 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -890.856787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.856787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.856787 (E_RNA) where: Base-Base interactions energy: -599.637 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.870 local terms energy: -290.349250 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.000000 Total energy: -849.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.212699 (E_RNA) where: Base-Base interactions energy: -584.735 where: short stacking energy: -249.140 Base-Backbone interact. energy: 1.293 local terms energy: -265.770408 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -826.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.580699 (E_RNA) where: Base-Base interactions energy: -586.630 where: short stacking energy: -244.479 Base-Backbone interact. energy: -0.456 local terms energy: -239.494249 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -75.713 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -735.039474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.039474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.039474 (E_RNA) where: Base-Base interactions energy: -492.849 where: short stacking energy: -208.817 Base-Backbone interact. energy: -0.749 local terms energy: -241.441207 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -62.111 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: 290 Temperature: 1.150000 Total energy: -685.256383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.256383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.256383 (E_RNA) where: Base-Base interactions energy: -478.429 where: short stacking energy: -195.396 Base-Backbone interact. energy: -0.876 local terms energy: -205.951822 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.200000 Total energy: -650.872391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.872391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872391 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -186.624 Base-Backbone interact. energy: -0.643 local terms energy: -208.402497 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -463.507182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507182 (E_RNA) where: Base-Base interactions energy: -287.200 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.227 local terms energy: -176.080606 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.300000 Total energy: -263.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.569342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.569342 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -69.124 Base-Backbone interact. energy: -1.056 local terms energy: -136.136215 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -262.365200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.365200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.365200 (E_RNA) where: Base-Base interactions energy: -116.033 where: short stacking energy: -57.228 Base-Backbone interact. energy: -1.224 local terms energy: -145.108479 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -881.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.900361 (E_RNA) where: Base-Base interactions energy: -619.768 where: short stacking energy: -262.537 Base-Backbone interact. energy: -0.546 local terms energy: -261.586305 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -872.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.699308 (E_RNA) where: Base-Base interactions energy: -607.883 where: short stacking energy: -261.779 Base-Backbone interact. energy: -0.976 local terms energy: -263.839499 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -78.544 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -849.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.099419 (E_RNA) where: Base-Base interactions energy: -581.766 where: short stacking energy: -240.420 Base-Backbone interact. energy: 0.114 local terms energy: -267.447818 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.050000 Total energy: -815.378748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.378748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.378748 (E_RNA) where: Base-Base interactions energy: -563.284 where: short stacking energy: -230.763 Base-Backbone interact. energy: -0.799 local terms energy: -251.295669 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -743.354927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.354927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.354927 (E_RNA) where: Base-Base interactions energy: -510.289 where: short stacking energy: -211.383 Base-Backbone interact. energy: -1.028 local terms energy: -232.037420 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -666.887103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.887103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.887103 (E_RNA) where: Base-Base interactions energy: -458.858 where: short stacking energy: -208.144 Base-Backbone interact. energy: -3.474 local terms energy: -204.554724 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.200000 Total energy: -670.109160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.109160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.109160 (E_RNA) where: Base-Base interactions energy: -456.708 where: short stacking energy: -188.557 Base-Backbone interact. energy: -1.731 local terms energy: -211.669866 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -463.321557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321557 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.639 local terms energy: -168.558303 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -260.042570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.042570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.042570 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.218 local terms energy: -127.225568 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: 16.619 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -194.680495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.680495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.680495 (E_RNA) where: Base-Base interactions energy: -82.090 where: short stacking energy: -64.910 Base-Backbone interact. energy: 2.082 local terms energy: -114.672030 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: 8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -887.889752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.889752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.889752 (E_RNA) where: Base-Base interactions energy: -612.482 where: short stacking energy: -271.234 Base-Backbone interact. energy: -2.936 local terms energy: -272.472563 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -877.431066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.431066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.431066 (E_RNA) where: Base-Base interactions energy: -607.099 where: short stacking energy: -268.393 Base-Backbone interact. energy: 0.358 local terms energy: -270.689986 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.000000 Total energy: -837.902483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.902483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.902483 (E_RNA) where: Base-Base interactions energy: -575.038 where: short stacking energy: -236.106 Base-Backbone interact. energy: -0.318 local terms energy: -262.547055 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -72.262 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -822.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.322242 (E_RNA) where: Base-Base interactions energy: -559.017 where: short stacking energy: -223.170 Base-Backbone interact. energy: -1.031 local terms energy: -262.274393 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -76.697 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -755.014592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.014592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.014592 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -216.309 Base-Backbone interact. energy: -0.942 local terms energy: -223.350188 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.150000 Total energy: -659.881465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.881465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.881465 (E_RNA) where: Base-Base interactions energy: -454.525 where: short stacking energy: -188.130 Base-Backbone interact. energy: 0.739 local terms energy: -206.095442 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.200000 Total energy: -670.413483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.413483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.413483 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.688 local terms energy: -199.815315 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -438.926693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.926693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.926693 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -114.899 Base-Backbone interact. energy: -1.225 local terms energy: -181.054314 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.300000 Total energy: -262.221249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.221249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.221249 (E_RNA) where: Base-Base interactions energy: -132.042 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.579 local terms energy: -129.600779 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: 1.751 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -257.923483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.923483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.923483 (E_RNA) where: Base-Base interactions energy: -107.820 where: short stacking energy: -62.506 Base-Backbone interact. energy: -1.022 local terms energy: -149.081338 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -887.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.420261 (E_RNA) where: Base-Base interactions energy: -602.482 where: short stacking energy: -268.794 Base-Backbone interact. energy: -0.398 local terms energy: -284.540498 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -874.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.659242 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -268.070 Base-Backbone interact. energy: -1.534 local terms energy: -268.255296 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.000000 Total energy: -833.883793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.883793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.883793 (E_RNA) where: Base-Base interactions energy: -578.343 where: short stacking energy: -232.579 Base-Backbone interact. energy: -1.766 local terms energy: -253.774866 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.050000 Total energy: -840.162317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.162317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.162317 (E_RNA) where: Base-Base interactions energy: -578.106 where: short stacking energy: -241.349 Base-Backbone interact. energy: -2.884 local terms energy: -259.172984 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -748.929265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.929265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.929265 (E_RNA) where: Base-Base interactions energy: -497.489 where: short stacking energy: -205.662 Base-Backbone interact. energy: -1.169 local terms energy: -250.271465 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.150000 Total energy: -696.922057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.922057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.922057 (E_RNA) where: Base-Base interactions energy: -467.879 where: short stacking energy: -191.956 Base-Backbone interact. energy: -1.207 local terms energy: -227.836138 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.200000 Total energy: -682.079176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.079176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.079176 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -198.639 Base-Backbone interact. energy: -0.212 local terms energy: -232.663424 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -472.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.871476 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -136.355 Base-Backbone interact. energy: -1.641 local terms energy: -179.282802 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -279.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.447812 (E_RNA) where: Base-Base interactions energy: -147.399 where: short stacking energy: -78.945 Base-Backbone interact. energy: -0.823 local terms energy: -131.226386 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: 10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -264.270606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.270606 (E_RNA) where: Base-Base interactions energy: -111.100 where: short stacking energy: -63.012 Base-Backbone interact. energy: 1.822 local terms energy: -154.993373 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -901.859887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.859887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.859887 (E_RNA) where: Base-Base interactions energy: -613.097 where: short stacking energy: -277.325 Base-Backbone interact. energy: -0.616 local terms energy: -288.147116 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 0.950000 Total energy: -869.023534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.023534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.023534 (E_RNA) where: Base-Base interactions energy: -592.522 where: short stacking energy: -248.533 Base-Backbone interact. energy: -0.040 local terms energy: -276.461403 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -78.607 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.000000 Total energy: -849.630158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.630158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.630158 (E_RNA) where: Base-Base interactions energy: -587.430 where: short stacking energy: -248.869 Base-Backbone interact. energy: -1.369 local terms energy: -260.831814 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.050000 Total energy: -830.599502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.599502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.599502 (E_RNA) where: Base-Base interactions energy: -568.798 where: short stacking energy: -243.130 Base-Backbone interact. energy: -1.578 local terms energy: -260.223898 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -741.092429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.092429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.092429 (E_RNA) where: Base-Base interactions energy: -501.544 where: short stacking energy: -211.714 Base-Backbone interact. energy: 3.213 local terms energy: -242.761895 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.150000 Total energy: -670.662898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.662898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.662898 (E_RNA) where: Base-Base interactions energy: -461.588 where: short stacking energy: -179.547 Base-Backbone interact. energy: -2.382 local terms energy: -206.693248 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.200000 Total energy: -608.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137677 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.681 local terms energy: -205.436898 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -469.564888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.564888 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -138.473 Base-Backbone interact. energy: 0.723 local terms energy: -185.999684 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.300000 Total energy: -254.608421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.608421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.608421 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -64.621 Base-Backbone interact. energy: 0.219 local terms energy: -149.260221 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: 6.858 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -278.376360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.376360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.376360 (E_RNA) where: Base-Base interactions energy: -145.532 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.005 local terms energy: -132.838951 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -886.652397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.652397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.652397 (E_RNA) where: Base-Base interactions energy: -607.352 where: short stacking energy: -262.896 Base-Backbone interact. energy: -0.878 local terms energy: -278.422533 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 0.950000 Total energy: -888.366115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.366115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.366115 (E_RNA) where: Base-Base interactions energy: -604.530 where: short stacking energy: -271.223 Base-Backbone interact. energy: -0.152 local terms energy: -283.684388 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -84.294 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.000000 Total energy: -859.276481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.276481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.276481 (E_RNA) where: Base-Base interactions energy: -588.327 where: short stacking energy: -233.766 Base-Backbone interact. energy: -1.164 local terms energy: -269.785234 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -82.559 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -798.827247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.827247 (E_RNA) where: Base-Base interactions energy: -558.982 where: short stacking energy: -230.263 Base-Backbone interact. energy: 2.284 local terms energy: -242.129017 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -762.843195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.843195 (E_RNA) where: Base-Base interactions energy: -542.552 where: short stacking energy: -221.267 Base-Backbone interact. energy: -1.734 local terms energy: -218.556854 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.150000 Total energy: -640.975175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.975175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.975175 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.728 local terms energy: -235.422648 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.200000 Total energy: -655.054093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.054093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.054093 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -175.357 Base-Backbone interact. energy: -1.245 local terms energy: -210.100344 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -480.756285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.756285 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -131.478 Base-Backbone interact. energy: 0.689 local terms energy: -188.798022 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.300000 Total energy: -231.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096579 (E_RNA) where: Base-Base interactions energy: -61.944 where: short stacking energy: -49.391 Base-Backbone interact. energy: 0.740 local terms energy: -169.893319 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: 2.118 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -338.532980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532980 (E_RNA) where: Base-Base interactions energy: -166.478 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.637 local terms energy: -171.417537 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -892.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.382465 (E_RNA) where: Base-Base interactions energy: -619.049 where: short stacking energy: -266.985 Base-Backbone interact. energy: -1.297 local terms energy: -272.036751 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 0.950000 Total energy: -878.045212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.045212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.045212 (E_RNA) where: Base-Base interactions energy: -594.155 where: short stacking energy: -263.623 Base-Backbone interact. energy: -0.450 local terms energy: -283.440023 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -84.402 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.000000 Total energy: -847.431878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.431878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.431878 (E_RNA) where: Base-Base interactions energy: -586.311 where: short stacking energy: -244.854 Base-Backbone interact. energy: -0.864 local terms energy: -260.257162 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -807.563182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.563182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.563182 (E_RNA) where: Base-Base interactions energy: -564.098 where: short stacking energy: -230.229 Base-Backbone interact. energy: -1.485 local terms energy: -241.979512 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -747.508537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.508537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.508537 (E_RNA) where: Base-Base interactions energy: -510.217 where: short stacking energy: -206.074 Base-Backbone interact. energy: -1.311 local terms energy: -235.980573 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.150000 Total energy: -614.719795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.719795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.719795 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -189.085 Base-Backbone interact. energy: -1.263 local terms energy: -201.134418 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -638.695509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.695509 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -187.333 Base-Backbone interact. energy: -0.604 local terms energy: -218.492602 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -433.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.604099 (E_RNA) where: Base-Base interactions energy: -269.360 where: short stacking energy: -137.664 Base-Backbone interact. energy: -1.032 local terms energy: -163.211562 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.300000 Total energy: -304.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.457218 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -91.077 Base-Backbone interact. energy: 0.171 local terms energy: -147.477350 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -209.411737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.411737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.411737 (E_RNA) where: Base-Base interactions energy: -78.506 where: short stacking energy: -50.428 Base-Backbone interact. energy: 3.327 local terms energy: -134.232926 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -883.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.259314 (E_RNA) where: Base-Base interactions energy: -604.675 where: short stacking energy: -266.461 Base-Backbone interact. energy: -0.337 local terms energy: -278.247851 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -874.278067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.278067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.278067 (E_RNA) where: Base-Base interactions energy: -600.875 where: short stacking energy: -260.193 Base-Backbone interact. energy: -0.424 local terms energy: -272.978838 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.000000 Total energy: -833.176076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.176076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.176076 (E_RNA) where: Base-Base interactions energy: -570.308 where: short stacking energy: -238.364 Base-Backbone interact. energy: -0.958 local terms energy: -261.910852 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.050000 Total energy: -826.981771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.981771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.981771 (E_RNA) where: Base-Base interactions energy: -570.286 where: short stacking energy: -233.366 Base-Backbone interact. energy: -1.388 local terms energy: -255.307081 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -744.003194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.003194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.003194 (E_RNA) where: Base-Base interactions energy: -509.979 where: short stacking energy: -210.546 Base-Backbone interact. energy: -2.011 local terms energy: -232.013350 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -636.627022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627022 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.328 local terms energy: -232.772850 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.200000 Total energy: -632.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.791214 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -192.543 Base-Backbone interact. energy: 0.546 local terms energy: -212.211732 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -48.757 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -428.116194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.116194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.116194 (E_RNA) where: Base-Base interactions energy: -254.473 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.356 local terms energy: -173.287390 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.300000 Total energy: -323.071630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.071630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.071630 (E_RNA) where: Base-Base interactions energy: -170.936 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.031 local terms energy: -152.104704 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -221.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443774 (E_RNA) where: Base-Base interactions energy: -110.550 where: short stacking energy: -61.546 Base-Backbone interact. energy: 2.473 local terms energy: -113.366597 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: 11.072 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -884.400208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.400208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.400208 (E_RNA) where: Base-Base interactions energy: -614.962 where: short stacking energy: -262.009 Base-Backbone interact. energy: -0.458 local terms energy: -268.979752 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 0.950000 Total energy: -879.113634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.113634 (E_RNA) where: Base-Base interactions energy: -609.639 where: short stacking energy: -283.783 Base-Backbone interact. energy: -0.845 local terms energy: -268.629710 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.000000 Total energy: -836.721600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.721600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.721600 (E_RNA) where: Base-Base interactions energy: -566.102 where: short stacking energy: -248.948 Base-Backbone interact. energy: -0.506 local terms energy: -270.114397 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.050000 Total energy: -831.014515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.014515 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -225.116 Base-Backbone interact. energy: -2.180 local terms energy: -272.761929 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -747.397742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.397742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.397742 (E_RNA) where: Base-Base interactions energy: -505.752 where: short stacking energy: -209.095 Base-Backbone interact. energy: -1.381 local terms energy: -240.264515 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.150000 Total energy: -660.299381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.299381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.299381 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -212.077 Base-Backbone interact. energy: 0.348 local terms energy: -234.096242 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.200000 Total energy: -642.156658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.156658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156658 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -186.134 Base-Backbone interact. energy: -0.459 local terms energy: -221.762777 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -58.064 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -450.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.444460 (E_RNA) where: Base-Base interactions energy: -280.500 where: short stacking energy: -115.070 Base-Backbone interact. energy: 0.529 local terms energy: -170.473206 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -226.932788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.932788 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -75.063 Base-Backbone interact. energy: -1.825 local terms energy: -118.799060 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: 7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -285.341804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.341804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.341804 (E_RNA) where: Base-Base interactions energy: -135.447 where: short stacking energy: -62.819 Base-Backbone interact. energy: -1.088 local terms energy: -148.806736 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: 2.805 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -890.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.863316 (E_RNA) where: Base-Base interactions energy: -606.301 where: short stacking energy: -264.719 Base-Backbone interact. energy: -0.324 local terms energy: -284.238337 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -851.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.824725 (E_RNA) where: Base-Base interactions energy: -588.513 where: short stacking energy: -254.137 Base-Backbone interact. energy: -1.261 local terms energy: -262.050782 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.000000 Total energy: -837.077793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.077793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.077793 (E_RNA) where: Base-Base interactions energy: -584.918 where: short stacking energy: -242.386 Base-Backbone interact. energy: -0.366 local terms energy: -251.794379 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -75.542 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -830.654594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.654594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.654594 (E_RNA) where: Base-Base interactions energy: -553.570 where: short stacking energy: -246.721 Base-Backbone interact. energy: -0.455 local terms energy: -276.628995 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -80.414 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -750.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.978187 (E_RNA) where: Base-Base interactions energy: -508.318 where: short stacking energy: -195.916 Base-Backbone interact. energy: -1.507 local terms energy: -241.152856 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.150000 Total energy: -666.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.044478 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.722 local terms energy: -234.456220 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.200000 Total energy: -681.603976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.603976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.603976 (E_RNA) where: Base-Base interactions energy: -464.042 where: short stacking energy: -188.037 Base-Backbone interact. energy: -0.742 local terms energy: -216.819431 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -429.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.067736 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -116.755 Base-Backbone interact. energy: -1.069 local terms energy: -198.109859 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.300000 Total energy: -216.489192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489192 (E_RNA) where: Base-Base interactions energy: -86.040 where: short stacking energy: -55.895 Base-Backbone interact. energy: 0.630 local terms energy: -131.079153 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -296.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.355245 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -76.569 Base-Backbone interact. energy: -1.910 local terms energy: -135.113907 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -887.959516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.959516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.959516 (E_RNA) where: Base-Base interactions energy: -607.887 where: short stacking energy: -270.392 Base-Backbone interact. energy: -0.612 local terms energy: -279.460326 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -857.893958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.893958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.893958 (E_RNA) where: Base-Base interactions energy: -585.045 where: short stacking energy: -256.280 Base-Backbone interact. energy: -0.514 local terms energy: -272.334727 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.000000 Total energy: -826.548032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.548032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.548032 (E_RNA) where: Base-Base interactions energy: -563.911 where: short stacking energy: -240.020 Base-Backbone interact. energy: -0.711 local terms energy: -261.926126 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.050000 Total energy: -803.374825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.374825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.374825 (E_RNA) where: Base-Base interactions energy: -551.417 where: short stacking energy: -228.771 Base-Backbone interact. energy: -0.363 local terms energy: -251.594884 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -67.544 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -754.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.311258 (E_RNA) where: Base-Base interactions energy: -498.049 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.351 local terms energy: -255.911395 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -691.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.526090 (E_RNA) where: Base-Base interactions energy: -459.497 where: short stacking energy: -206.511 Base-Backbone interact. energy: -1.228 local terms energy: -230.800966 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -695.396253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.396253 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -190.771 Base-Backbone interact. energy: 0.044 local terms energy: -228.423632 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -422.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.569454 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.325 local terms energy: -184.405709 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.300000 Total energy: -310.347703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347703 (E_RNA) where: Base-Base interactions energy: -140.722 where: short stacking energy: -85.340 Base-Backbone interact. energy: 1.887 local terms energy: -171.511777 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -220.799704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.799704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799704 (E_RNA) where: Base-Base interactions energy: -78.574 where: short stacking energy: -62.706 Base-Backbone interact. energy: -0.311 local terms energy: -141.914842 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: 4.783 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -897.297550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.297550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.297550 (E_RNA) where: Base-Base interactions energy: -611.034 where: short stacking energy: -269.423 Base-Backbone interact. energy: -0.068 local terms energy: -286.195288 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -859.429113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.429113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.429113 (E_RNA) where: Base-Base interactions energy: -586.003 where: short stacking energy: -243.484 Base-Backbone interact. energy: 0.218 local terms energy: -273.644448 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -830.818880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.818880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.818880 (E_RNA) where: Base-Base interactions energy: -554.648 where: short stacking energy: -241.040 Base-Backbone interact. energy: -0.854 local terms energy: -275.317034 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 1.050000 Total energy: -813.092137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.092137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.092137 (E_RNA) where: Base-Base interactions energy: -555.001 where: short stacking energy: -233.583 Base-Backbone interact. energy: -1.225 local terms energy: -256.865986 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -752.750501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.750501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.750501 (E_RNA) where: Base-Base interactions energy: -507.494 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.343 local terms energy: -244.913564 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 1.150000 Total energy: -657.902041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.902041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.902041 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -187.686 Base-Backbone interact. energy: -0.933 local terms energy: -230.566653 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -669.205820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.205820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.205820 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -192.978 Base-Backbone interact. energy: 1.290 local terms energy: -230.333042 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -420.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.601728 (E_RNA) where: Base-Base interactions energy: -229.942 where: short stacking energy: -125.320 Base-Backbone interact. energy: 0.628 local terms energy: -191.286818 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -32.708 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -326.547546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.547546 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -82.424 Base-Backbone interact. energy: 0.192 local terms energy: -163.958037 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -242.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893945 (E_RNA) where: Base-Base interactions energy: -92.315 where: short stacking energy: -71.829 Base-Backbone interact. energy: -1.102 local terms energy: -149.477279 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -877.648679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.648679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.648679 (E_RNA) where: Base-Base interactions energy: -602.632 where: short stacking energy: -256.180 Base-Backbone interact. energy: -0.835 local terms energy: -274.180930 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -884.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.030723 (E_RNA) where: Base-Base interactions energy: -604.311 where: short stacking energy: -267.188 Base-Backbone interact. energy: 0.023 local terms energy: -279.742354 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -82.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -837.898349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.898349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.898349 (E_RNA) where: Base-Base interactions energy: -570.007 where: short stacking energy: -234.557 Base-Backbone interact. energy: 0.846 local terms energy: -268.737332 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.050000 Total energy: -795.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.667397 (E_RNA) where: Base-Base interactions energy: -543.288 where: short stacking energy: -231.051 Base-Backbone interact. energy: -0.409 local terms energy: -251.971158 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -734.608195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.608195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.608195 (E_RNA) where: Base-Base interactions energy: -509.655 where: short stacking energy: -212.346 Base-Backbone interact. energy: 0.881 local terms energy: -225.834486 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -657.763588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.763588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.763588 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.510 local terms energy: -220.661179 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.200000 Total energy: -664.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.769061 (E_RNA) where: Base-Base interactions energy: -458.992 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.358 local terms energy: -205.419327 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -420.227478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.227478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.227478 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.498 local terms energy: -174.713874 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.300000 Total energy: -307.259270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.259270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.259270 (E_RNA) where: Base-Base interactions energy: -156.403 where: short stacking energy: -90.431 Base-Backbone interact. energy: -1.525 local terms energy: -149.332159 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: 5.441 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.863009 (E_RNA) where: Base-Base interactions energy: -69.834 where: short stacking energy: -68.566 Base-Backbone interact. energy: -1.325 local terms energy: -133.703647 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -893.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.122644 (E_RNA) where: Base-Base interactions energy: -616.722 where: short stacking energy: -259.456 Base-Backbone interact. energy: -0.361 local terms energy: -276.039641 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -88.014 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -888.001193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.001193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.001193 (E_RNA) where: Base-Base interactions energy: -621.585 where: short stacking energy: -265.336 Base-Backbone interact. energy: -0.544 local terms energy: -265.872309 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -86.804 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.000000 Total energy: -835.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.721760 (E_RNA) where: Base-Base interactions energy: -572.246 where: short stacking energy: -246.616 Base-Backbone interact. energy: -1.469 local terms energy: -262.007071 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.050000 Total energy: -786.937364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.937364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.937364 (E_RNA) where: Base-Base interactions energy: -518.461 where: short stacking energy: -214.503 Base-Backbone interact. energy: -0.640 local terms energy: -267.836640 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -770.156520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.156520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.156520 (E_RNA) where: Base-Base interactions energy: -519.352 where: short stacking energy: -228.993 Base-Backbone interact. energy: -0.733 local terms energy: -250.071662 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -709.941574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.941574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.941574 (E_RNA) where: Base-Base interactions energy: -469.719 where: short stacking energy: -206.330 Base-Backbone interact. energy: -0.310 local terms energy: -239.912464 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.200000 Total energy: -627.169246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.169246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.169246 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.872 local terms energy: -213.311904 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -440.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.248514 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -130.615 Base-Backbone interact. energy: 1.782 local terms energy: -177.686800 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.300000 Total energy: -301.767115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.767115 (E_RNA) where: Base-Base interactions energy: -152.406 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.982 local terms energy: -148.379639 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -218.153509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.153509 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -67.584 Base-Backbone interact. energy: 2.111 local terms energy: -135.452547 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: 4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -912.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.163638 (E_RNA) where: Base-Base interactions energy: -639.777 where: short stacking energy: -267.510 Base-Backbone interact. energy: -1.010 local terms energy: -271.376835 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -852.541707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.541707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.541707 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -246.978 Base-Backbone interact. energy: -0.357 local terms energy: -271.099522 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -836.543795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.543795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.543795 (E_RNA) where: Base-Base interactions energy: -575.830 where: short stacking energy: -253.924 Base-Backbone interact. energy: -0.777 local terms energy: -259.936767 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.050000 Total energy: -784.276990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.276990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.276990 (E_RNA) where: Base-Base interactions energy: -544.344 where: short stacking energy: -239.828 Base-Backbone interact. energy: -0.606 local terms energy: -239.326401 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -70.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -763.057313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.057313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.057313 (E_RNA) where: Base-Base interactions energy: -519.254 where: short stacking energy: -221.023 Base-Backbone interact. energy: -0.675 local terms energy: -243.128440 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.150000 Total energy: -699.877869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.877869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.877869 (E_RNA) where: Base-Base interactions energy: -471.637 where: short stacking energy: -205.738 Base-Backbone interact. energy: 1.391 local terms energy: -229.631401 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.200000 Total energy: -612.425149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.425149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.425149 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -181.461 Base-Backbone interact. energy: 0.559 local terms energy: -230.080947 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -450.622426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.622426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.622426 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -133.844 Base-Backbone interact. energy: 0.652 local terms energy: -187.194920 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -336.280319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.280319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.280319 (E_RNA) where: Base-Base interactions energy: -186.419 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.665 local terms energy: -149.195328 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: 9.372 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -217.720041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.720041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.720041 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -65.450 Base-Backbone interact. energy: -2.022 local terms energy: -146.164664 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: 6.184 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -918.177229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.177229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.177229 (E_RNA) where: Base-Base interactions energy: -626.915 where: short stacking energy: -269.275 Base-Backbone interact. energy: -0.627 local terms energy: -290.635430 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -87.798 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 0.950000 Total energy: -843.011503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.011503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.011503 (E_RNA) where: Base-Base interactions energy: -570.901 where: short stacking energy: -234.106 Base-Backbone interact. energy: -1.074 local terms energy: -271.036187 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -71.879 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.000000 Total energy: -863.342509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.342509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.342509 (E_RNA) where: Base-Base interactions energy: -602.779 where: short stacking energy: -259.384 Base-Backbone interact. energy: 1.830 local terms energy: -262.393605 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -82.475 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.050000 Total energy: -800.406503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.406503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.406503 (E_RNA) where: Base-Base interactions energy: -546.404 where: short stacking energy: -241.407 Base-Backbone interact. energy: -0.094 local terms energy: -253.908041 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -76.538 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -759.250609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250609 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -222.049 Base-Backbone interact. energy: -1.252 local terms energy: -245.020295 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.150000 Total energy: -682.505249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.505249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.505249 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -195.278 Base-Backbone interact. energy: -1.083 local terms energy: -242.733363 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.200000 Total energy: -658.086032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.086032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.086032 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -182.964 Base-Backbone interact. energy: 2.365 local terms energy: -213.293178 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -439.688844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.688844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.688844 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -126.523 Base-Backbone interact. energy: -1.647 local terms energy: -166.013268 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.300000 Total energy: -381.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572822 (E_RNA) where: Base-Base interactions energy: -237.680 where: short stacking energy: -109.081 Base-Backbone interact. energy: -3.251 local terms energy: -140.641939 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -226.319051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.319051 (E_RNA) where: Base-Base interactions energy: -94.578 where: short stacking energy: -73.040 Base-Backbone interact. energy: 0.636 local terms energy: -132.376853 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -1.619 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -930.846534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.846534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.846534 (E_RNA) where: Base-Base interactions energy: -645.762 where: short stacking energy: -274.693 Base-Backbone interact. energy: 0.457 local terms energy: -285.541862 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -860.239765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.239765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.239765 (E_RNA) where: Base-Base interactions energy: -596.414 where: short stacking energy: -264.961 Base-Backbone interact. energy: -1.560 local terms energy: -262.266422 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.000000 Total energy: -867.907108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.907108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.907108 (E_RNA) where: Base-Base interactions energy: -607.487 where: short stacking energy: -249.922 Base-Backbone interact. energy: -0.011 local terms energy: -260.408923 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -793.301086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.301086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.301086 (E_RNA) where: Base-Base interactions energy: -539.261 where: short stacking energy: -227.401 Base-Backbone interact. energy: 0.655 local terms energy: -254.695380 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.100000 Total energy: -771.067597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.067597 (E_RNA) where: Base-Base interactions energy: -522.539 where: short stacking energy: -223.131 Base-Backbone interact. energy: -0.164 local terms energy: -248.365059 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -730.286439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.286439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.286439 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -195.985 Base-Backbone interact. energy: -1.001 local terms energy: -239.402769 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.200000 Total energy: -630.366397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.366397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.366397 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -185.399 Base-Backbone interact. energy: -1.722 local terms energy: -218.095323 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -419.290672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.290672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.290672 (E_RNA) where: Base-Base interactions energy: -237.994 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.781 local terms energy: -180.515590 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -355.313454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.313454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.313454 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -96.124 Base-Backbone interact. energy: 0.238 local terms energy: -172.030536 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -203.053935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.053935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.053935 (E_RNA) where: Base-Base interactions energy: -58.405 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.833 local terms energy: -143.816043 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: 10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -924.797325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.797325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.797325 (E_RNA) where: Base-Base interactions energy: -635.209 where: short stacking energy: -260.020 Base-Backbone interact. energy: -1.465 local terms energy: -288.122999 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 0.950000 Total energy: -853.132316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.132316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.132316 (E_RNA) where: Base-Base interactions energy: -587.587 where: short stacking energy: -247.572 Base-Backbone interact. energy: -1.178 local terms energy: -264.367842 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -868.409504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.409504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.409504 (E_RNA) where: Base-Base interactions energy: -599.203 where: short stacking energy: -264.372 Base-Backbone interact. energy: -1.416 local terms energy: -267.790410 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.050000 Total energy: -786.011526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.011526 (E_RNA) where: Base-Base interactions energy: -538.276 where: short stacking energy: -240.958 Base-Backbone interact. energy: 0.504 local terms energy: -248.239120 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -778.186166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.186166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.186166 (E_RNA) where: Base-Base interactions energy: -518.809 where: short stacking energy: -239.049 Base-Backbone interact. energy: -1.150 local terms energy: -258.226558 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.150000 Total energy: -718.735760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.735760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.735760 (E_RNA) where: Base-Base interactions energy: -489.956 where: short stacking energy: -214.441 Base-Backbone interact. energy: -0.897 local terms energy: -227.882590 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -57.239 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: 307 Temperature: 1.200000 Total energy: -657.596554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.596554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.596554 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -211.072 Base-Backbone interact. energy: -1.357 local terms energy: -209.289943 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -445.777022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.777022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.777022 (E_RNA) where: Base-Base interactions energy: -268.114 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.602 local terms energy: -177.061223 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -361.675676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675676 (E_RNA) where: Base-Base interactions energy: -193.548 where: short stacking energy: -102.949 Base-Backbone interact. energy: 0.427 local terms energy: -168.554566 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -226.807825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807825 (E_RNA) where: Base-Base interactions energy: -82.708 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.021 local terms energy: -144.079043 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -927.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.801956 (E_RNA) where: Base-Base interactions energy: -646.809 where: short stacking energy: -268.636 Base-Backbone interact. energy: -0.451 local terms energy: -280.541625 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -81.119 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -864.820394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.820394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.820394 (E_RNA) where: Base-Base interactions energy: -585.629 where: short stacking energy: -258.592 Base-Backbone interact. energy: -1.373 local terms energy: -277.818443 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -83.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -882.865968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.865968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.865968 (E_RNA) where: Base-Base interactions energy: -615.647 where: short stacking energy: -255.742 Base-Backbone interact. energy: -0.717 local terms energy: -266.502386 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.050000 Total energy: -793.155313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.155313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.155313 (E_RNA) where: Base-Base interactions energy: -537.905 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.546 local terms energy: -254.703969 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -763.575916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.575916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.575916 (E_RNA) where: Base-Base interactions energy: -515.071 where: short stacking energy: -226.036 Base-Backbone interact. energy: 0.304 local terms energy: -248.808816 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -70.728 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -694.526868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.526868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.526868 (E_RNA) where: Base-Base interactions energy: -465.956 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.136 local terms energy: -228.434086 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -593.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968606 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -181.549 Base-Backbone interact. energy: 0.438 local terms energy: -213.412492 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -464.822797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.822797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822797 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.463 local terms energy: -185.108331 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.300000 Total energy: -371.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.547473 (E_RNA) where: Base-Base interactions energy: -212.956 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.742 local terms energy: -157.849206 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -227.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.505398 (E_RNA) where: Base-Base interactions energy: -93.454 where: short stacking energy: -64.210 Base-Backbone interact. energy: -0.604 local terms energy: -133.447720 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: 4.845 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -902.430568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.430568 (E_RNA) where: Base-Base interactions energy: -636.699 where: short stacking energy: -256.736 Base-Backbone interact. energy: -1.667 local terms energy: -264.065198 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -870.108064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.108064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.108064 (E_RNA) where: Base-Base interactions energy: -592.460 where: short stacking energy: -263.500 Base-Backbone interact. energy: 2.671 local terms energy: -280.319517 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.000000 Total energy: -847.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.717897 (E_RNA) where: Base-Base interactions energy: -580.040 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.826 local terms energy: -266.852060 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -77.664 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.050000 Total energy: -784.811486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.811486 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -228.119 Base-Backbone interact. energy: -0.085 local terms energy: -260.271943 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -764.840557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.840557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.840557 (E_RNA) where: Base-Base interactions energy: -512.215 where: short stacking energy: -203.190 Base-Backbone interact. energy: -0.203 local terms energy: -252.421950 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.150000 Total energy: -706.539772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.539772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539772 (E_RNA) where: Base-Base interactions energy: -479.558 where: short stacking energy: -207.087 Base-Backbone interact. energy: -1.675 local terms energy: -225.306896 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.200000 Total energy: -594.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810725 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -179.033 Base-Backbone interact. energy: -0.474 local terms energy: -227.786149 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -484.094651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.094651 (E_RNA) where: Base-Base interactions energy: -306.703 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.560 local terms energy: -176.832407 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -19.721 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -374.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010220 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -99.733 Base-Backbone interact. energy: -1.256 local terms energy: -159.697251 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -209.745400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745400 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -70.191 Base-Backbone interact. energy: -1.372 local terms energy: -122.933860 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: 6.455 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -902.712705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.712705 (E_RNA) where: Base-Base interactions energy: -634.257 where: short stacking energy: -264.719 Base-Backbone interact. energy: -0.539 local terms energy: -267.917002 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -85.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -865.796050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.796050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.796050 (E_RNA) where: Base-Base interactions energy: -581.569 where: short stacking energy: -241.309 Base-Backbone interact. energy: -1.187 local terms energy: -283.039687 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.000000 Total energy: -826.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.174704 (E_RNA) where: Base-Base interactions energy: -582.832 where: short stacking energy: -245.923 Base-Backbone interact. energy: -0.875 local terms energy: -242.467329 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.050000 Total energy: -802.348310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.348310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.348310 (E_RNA) where: Base-Base interactions energy: -553.338 where: short stacking energy: -244.379 Base-Backbone interact. energy: -0.347 local terms energy: -248.664164 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -766.959744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.959744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.959744 (E_RNA) where: Base-Base interactions energy: -544.983 where: short stacking energy: -208.943 Base-Backbone interact. energy: -1.402 local terms energy: -220.573954 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.150000 Total energy: -695.183247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.183247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.183247 (E_RNA) where: Base-Base interactions energy: -473.438 where: short stacking energy: -188.102 Base-Backbone interact. energy: -1.134 local terms energy: -220.610448 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.200000 Total energy: -573.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501866 (E_RNA) where: Base-Base interactions energy: -364.114 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.242 local terms energy: -209.145099 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -434.116908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.116908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.116908 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -107.175 Base-Backbone interact. energy: -1.301 local terms energy: -178.597275 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.300000 Total energy: -368.310609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.310609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.310609 (E_RNA) where: Base-Base interactions energy: -213.146 where: short stacking energy: -120.369 Base-Backbone interact. energy: 1.074 local terms energy: -156.238592 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -206.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.114624 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -64.853 Base-Backbone interact. energy: 1.962 local terms energy: -129.973844 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: 8.788 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -921.254937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.254937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.254937 (E_RNA) where: Base-Base interactions energy: -632.658 where: short stacking energy: -273.157 Base-Backbone interact. energy: -0.178 local terms energy: -288.418586 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -847.112713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.112713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.112713 (E_RNA) where: Base-Base interactions energy: -578.048 where: short stacking energy: -243.641 Base-Backbone interact. energy: -0.493 local terms energy: -268.571651 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -854.607612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.607612 (E_RNA) where: Base-Base interactions energy: -593.036 where: short stacking energy: -237.288 Base-Backbone interact. energy: -1.382 local terms energy: -260.188886 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 1.050000 Total energy: -757.543451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.543451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.543451 (E_RNA) where: Base-Base interactions energy: -523.518 where: short stacking energy: -216.135 Base-Backbone interact. energy: -0.693 local terms energy: -233.333103 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -773.880849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.880849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.880849 (E_RNA) where: Base-Base interactions energy: -528.909 where: short stacking energy: -235.770 Base-Backbone interact. energy: -0.243 local terms energy: -244.728744 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -624.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.130877 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -190.143 Base-Backbone interact. energy: -1.844 local terms energy: -227.305013 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 1.200000 Total energy: -678.362897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.362897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.362897 (E_RNA) where: Base-Base interactions energy: -469.957 where: short stacking energy: -184.295 Base-Backbone interact. energy: -1.520 local terms energy: -206.886383 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -439.550197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.550197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.550197 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.175 local terms energy: -182.231116 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 1.300000 Total energy: -353.003057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.003057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.003057 (E_RNA) where: Base-Base interactions energy: -204.232 where: short stacking energy: -105.107 Base-Backbone interact. energy: 0.195 local terms energy: -148.966419 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -216.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.833013 (E_RNA) where: Base-Base interactions energy: -82.682 where: short stacking energy: -68.810 Base-Backbone interact. energy: -1.311 local terms energy: -132.840253 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: 4.158 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -939.174337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.174337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.174337 (E_RNA) where: Base-Base interactions energy: -652.366 where: short stacking energy: -274.352 Base-Backbone interact. energy: -0.325 local terms energy: -286.482889 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -88.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -852.480535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.480535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.480535 (E_RNA) where: Base-Base interactions energy: -585.665 where: short stacking energy: -240.784 Base-Backbone interact. energy: -1.533 local terms energy: -265.282026 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.000000 Total energy: -786.164977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.164977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.164977 (E_RNA) where: Base-Base interactions energy: -523.002 where: short stacking energy: -222.333 Base-Backbone interact. energy: -1.077 local terms energy: -262.085509 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -70.158 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -810.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.585335 (E_RNA) where: Base-Base interactions energy: -556.102 where: short stacking energy: -229.987 Base-Backbone interact. energy: -0.598 local terms energy: -253.885372 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -75.685 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -784.867566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867566 (E_RNA) where: Base-Base interactions energy: -539.023 where: short stacking energy: -220.372 Base-Backbone interact. energy: -0.990 local terms energy: -244.854851 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.150000 Total energy: -627.355228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.355228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.355228 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -182.265 Base-Backbone interact. energy: 1.139 local terms energy: -227.041264 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -671.169370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.169370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.169370 (E_RNA) where: Base-Base interactions energy: -458.964 where: short stacking energy: -182.281 Base-Backbone interact. energy: -1.710 local terms energy: -210.495244 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -457.089775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089775 (E_RNA) where: Base-Base interactions energy: -273.396 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.847 local terms energy: -182.847202 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.300000 Total energy: -339.028493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.028493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028493 (E_RNA) where: Base-Base interactions energy: -171.849 where: short stacking energy: -94.094 Base-Backbone interact. energy: -1.391 local terms energy: -165.789073 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -8.738 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -215.092006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092006 (E_RNA) where: Base-Base interactions energy: -70.171 where: short stacking energy: -51.094 Base-Backbone interact. energy: -2.525 local terms energy: -142.396071 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -933.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.930292 (E_RNA) where: Base-Base interactions energy: -641.755 where: short stacking energy: -274.913 Base-Backbone interact. energy: 0.213 local terms energy: -292.388725 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -88.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -864.859626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.859626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.859626 (E_RNA) where: Base-Base interactions energy: -586.571 where: short stacking energy: -257.570 Base-Backbone interact. energy: -0.670 local terms energy: -277.618421 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.000000 Total energy: -803.179547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.179547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.179547 (E_RNA) where: Base-Base interactions energy: -552.468 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.141 local terms energy: -250.570205 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.050000 Total energy: -819.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.553226 (E_RNA) where: Base-Base interactions energy: -554.801 where: short stacking energy: -218.658 Base-Backbone interact. energy: -0.668 local terms energy: -264.084074 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -766.219700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.219700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.219700 (E_RNA) where: Base-Base interactions energy: -523.538 where: short stacking energy: -215.705 Base-Backbone interact. energy: -2.126 local terms energy: -240.555264 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.150000 Total energy: -699.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.270717 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -189.633 Base-Backbone interact. energy: -0.688 local terms energy: -229.941184 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.200000 Total energy: -625.034996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.034996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.034996 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -189.262 Base-Backbone interact. energy: -0.810 local terms energy: -226.635523 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -475.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966833 (E_RNA) where: Base-Base interactions energy: -308.128 where: short stacking energy: -136.268 Base-Backbone interact. energy: -1.223 local terms energy: -166.615433 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.300000 Total energy: -345.966709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.966709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.966709 (E_RNA) where: Base-Base interactions energy: -203.172 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.399 local terms energy: -142.395390 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -4.595 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -209.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.136273 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -65.201 Base-Backbone interact. energy: -2.396 local terms energy: -122.864420 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -919.221103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.221103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.221103 (E_RNA) where: Base-Base interactions energy: -633.696 where: short stacking energy: -262.234 Base-Backbone interact. energy: -0.881 local terms energy: -284.644313 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -875.436142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.436142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.436142 (E_RNA) where: Base-Base interactions energy: -594.988 where: short stacking energy: -264.983 Base-Backbone interact. energy: -0.812 local terms energy: -279.635829 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -86.784 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) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -859.913258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.913258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.913258 (E_RNA) where: Base-Base interactions energy: -583.873 where: short stacking energy: -258.772 Base-Backbone interact. energy: -1.717 local terms energy: -274.323018 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -84.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -784.467132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.467132 (E_RNA) where: Base-Base interactions energy: -542.579 where: short stacking energy: -231.548 Base-Backbone interact. energy: -0.188 local terms energy: -241.700127 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -69.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -744.745226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.745226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.745226 (E_RNA) where: Base-Base interactions energy: -505.113 where: short stacking energy: -213.144 Base-Backbone interact. energy: -0.621 local terms energy: -239.011216 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -706.434565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.434565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.434565 (E_RNA) where: Base-Base interactions energy: -484.958 where: short stacking energy: -189.098 Base-Backbone interact. energy: 1.412 local terms energy: -222.888272 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -57.708 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -601.676154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676154 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.876 local terms energy: -209.252790 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -462.592713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.592713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.592713 (E_RNA) where: Base-Base interactions energy: -269.314 where: short stacking energy: -133.027 Base-Backbone interact. energy: -1.191 local terms energy: -192.088261 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -393.547035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.547035 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -102.938 Base-Backbone interact. energy: 0.856 local terms energy: -165.955591 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -241.512825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.512825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.512825 (E_RNA) where: Base-Base interactions energy: -93.756 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.411 local terms energy: -147.346489 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -917.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.591460 (E_RNA) where: Base-Base interactions energy: -639.326 where: short stacking energy: -262.763 Base-Backbone interact. energy: -0.460 local terms energy: -277.806093 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 0.950000 Total energy: -864.073369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.073369 (E_RNA) where: Base-Base interactions energy: -589.718 where: short stacking energy: -249.337 Base-Backbone interact. energy: 1.332 local terms energy: -275.687663 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.000000 Total energy: -848.370516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.370516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.370516 (E_RNA) where: Base-Base interactions energy: -575.456 where: short stacking energy: -241.318 Base-Backbone interact. energy: -0.516 local terms energy: -272.398736 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -74.181 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: 315 Temperature: 1.050000 Total energy: -780.602980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.602980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.602980 (E_RNA) where: Base-Base interactions energy: -526.401 where: short stacking energy: -214.204 Base-Backbone interact. energy: -0.786 local terms energy: -253.416457 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -769.061455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.061455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.061455 (E_RNA) where: Base-Base interactions energy: -539.532 where: short stacking energy: -225.431 Base-Backbone interact. energy: 0.259 local terms energy: -229.787771 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -62.666 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -697.382421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.382421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.382421 (E_RNA) where: Base-Base interactions energy: -474.943 where: short stacking energy: -202.278 Base-Backbone interact. energy: 0.836 local terms energy: -223.275696 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.200000 Total energy: -550.984226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.984226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984226 (E_RNA) where: Base-Base interactions energy: -333.622 where: short stacking energy: -149.150 Base-Backbone interact. energy: -1.583 local terms energy: -215.779540 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -429.789342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.789342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.789342 (E_RNA) where: Base-Base interactions energy: -272.222 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.590 local terms energy: -156.977434 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -359.412795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.412795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412795 (E_RNA) where: Base-Base interactions energy: -173.754 where: short stacking energy: -101.716 Base-Backbone interact. energy: -1.565 local terms energy: -184.093077 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -267.569205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569205 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.564 local terms energy: -138.218496 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -917.339953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.339953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.339953 (E_RNA) where: Base-Base interactions energy: -634.191 where: short stacking energy: -261.792 Base-Backbone interact. energy: -0.862 local terms energy: -282.287615 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 0.950000 Total energy: -875.647972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.647972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.647972 (E_RNA) where: Base-Base interactions energy: -598.713 where: short stacking energy: -253.029 Base-Backbone interact. energy: -0.792 local terms energy: -276.143601 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.000000 Total energy: -861.375181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.375181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.375181 (E_RNA) where: Base-Base interactions energy: -599.827 where: short stacking energy: -258.155 Base-Backbone interact. energy: 1.696 local terms energy: -263.244197 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.050000 Total energy: -804.278865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.278865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.278865 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -232.829 Base-Backbone interact. energy: -0.113 local terms energy: -259.878828 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -767.616438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.616438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.616438 (E_RNA) where: Base-Base interactions energy: -517.883 where: short stacking energy: -228.606 Base-Backbone interact. energy: -0.684 local terms energy: -249.048765 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -700.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213238 (E_RNA) where: Base-Base interactions energy: -482.931 where: short stacking energy: -196.252 Base-Backbone interact. energy: -1.451 local terms energy: -215.830856 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.200000 Total energy: -552.911286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911286 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.382 local terms energy: -201.425342 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -436.688770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.688770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.688770 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.671 local terms energy: -190.404666 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.300000 Total energy: -282.736073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.736073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.736073 (E_RNA) where: Base-Base interactions energy: -134.567 where: short stacking energy: -69.497 Base-Backbone interact. energy: -1.439 local terms energy: -146.729862 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -346.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.061943 (E_RNA) where: Base-Base interactions energy: -198.219 where: short stacking energy: -110.208 Base-Backbone interact. energy: 0.432 local terms energy: -148.275596 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -931.759679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.759679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.759679 (E_RNA) where: Base-Base interactions energy: -637.503 where: short stacking energy: -260.608 Base-Backbone interact. energy: -0.452 local terms energy: -293.804680 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -860.777308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.777308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.777308 (E_RNA) where: Base-Base interactions energy: -584.936 where: short stacking energy: -246.498 Base-Backbone interact. energy: 0.009 local terms energy: -275.850924 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -859.626423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.626423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.626423 (E_RNA) where: Base-Base interactions energy: -578.285 where: short stacking energy: -246.972 Base-Backbone interact. energy: -0.599 local terms energy: -280.741999 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -795.042439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.042439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.042439 (E_RNA) where: Base-Base interactions energy: -535.987 where: short stacking energy: -236.662 Base-Backbone interact. energy: -1.122 local terms energy: -257.932777 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -74.608 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -768.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.307892 (E_RNA) where: Base-Base interactions energy: -530.860 where: short stacking energy: -234.493 Base-Backbone interact. energy: -0.727 local terms energy: -236.721378 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.150000 Total energy: -713.383541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.383541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.383541 (E_RNA) where: Base-Base interactions energy: -494.410 where: short stacking energy: -208.952 Base-Backbone interact. energy: 0.238 local terms energy: -219.211571 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -51.139 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -589.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482670 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -165.959 Base-Backbone interact. energy: -1.658 local terms energy: -214.196219 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -441.962507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.962507 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.481 local terms energy: -164.295805 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -291.431857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.431857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.431857 (E_RNA) where: Base-Base interactions energy: -131.203 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.189 local terms energy: -160.039240 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -322.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.740851 (E_RNA) where: Base-Base interactions energy: -172.895 where: short stacking energy: -87.642 Base-Backbone interact. energy: -1.042 local terms energy: -148.804772 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -934.834431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.834431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.834431 (E_RNA) where: Base-Base interactions energy: -635.330 where: short stacking energy: -262.722 Base-Backbone interact. energy: -0.761 local terms energy: -298.743626 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -86.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -874.347474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.347474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.347474 (E_RNA) where: Base-Base interactions energy: -616.697 where: short stacking energy: -263.909 Base-Backbone interact. energy: -0.712 local terms energy: -256.937505 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -80.552 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.000000 Total energy: -849.544459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.544459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.544459 (E_RNA) where: Base-Base interactions energy: -563.280 where: short stacking energy: -241.568 Base-Backbone interact. energy: -1.337 local terms energy: -284.927514 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -782.145161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.145161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.145161 (E_RNA) where: Base-Base interactions energy: -518.863 where: short stacking energy: -224.990 Base-Backbone interact. energy: -0.708 local terms energy: -262.573903 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -724.453011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.453011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.453011 (E_RNA) where: Base-Base interactions energy: -512.272 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.898 local terms energy: -211.283034 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.150000 Total energy: -737.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.539791 (E_RNA) where: Base-Base interactions energy: -506.123 where: short stacking energy: -215.293 Base-Backbone interact. energy: 1.058 local terms energy: -232.475341 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.200000 Total energy: -579.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318022 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.291 local terms energy: -198.031651 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -40.893 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -467.801117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.801117 (E_RNA) where: Base-Base interactions energy: -260.078 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.572 local terms energy: -207.151612 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.300000 Total energy: -324.705789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.705789 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -94.447 Base-Backbone interact. energy: 1.399 local terms energy: -148.363886 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -231.926349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.926349 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -63.687 Base-Backbone interact. energy: 0.055 local terms energy: -132.526510 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -912.332754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.332754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.332754 (E_RNA) where: Base-Base interactions energy: -630.388 where: short stacking energy: -262.352 Base-Backbone interact. energy: -0.828 local terms energy: -281.117309 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -903.699131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.699131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.699131 (E_RNA) where: Base-Base interactions energy: -615.627 where: short stacking energy: -271.864 Base-Backbone interact. energy: -0.734 local terms energy: -287.338431 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.000000 Total energy: -859.763194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.763194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.763194 (E_RNA) where: Base-Base interactions energy: -592.145 where: short stacking energy: -243.520 Base-Backbone interact. energy: -1.631 local terms energy: -265.987003 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -82.275 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -729.205558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.205558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.205558 (E_RNA) where: Base-Base interactions energy: -477.130 where: short stacking energy: -196.650 Base-Backbone interact. energy: 0.663 local terms energy: -252.739092 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.100000 Total energy: -761.736677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.736677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.736677 (E_RNA) where: Base-Base interactions energy: -517.936 where: short stacking energy: -215.498 Base-Backbone interact. energy: -0.522 local terms energy: -243.278258 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -752.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727105 (E_RNA) where: Base-Base interactions energy: -509.679 where: short stacking energy: -214.445 Base-Backbone interact. energy: -1.063 local terms energy: -241.985083 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.200000 Total energy: -601.744503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.744503 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -192.525 Base-Backbone interact. energy: 0.410 local terms energy: -211.508983 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -448.305379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305379 (E_RNA) where: Base-Base interactions energy: -280.663 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.176 local terms energy: -167.466683 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.300000 Total energy: -389.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.317639 (E_RNA) where: Base-Base interactions energy: -230.519 where: short stacking energy: -133.732 Base-Backbone interact. energy: 1.888 local terms energy: -160.687060 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -233.354261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354261 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.725 local terms energy: -137.133317 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: 9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -912.748872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.748872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.748872 (E_RNA) where: Base-Base interactions energy: -641.832 where: short stacking energy: -249.094 Base-Backbone interact. energy: 0.696 local terms energy: -271.612145 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -906.682894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.682894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.682894 (E_RNA) where: Base-Base interactions energy: -618.923 where: short stacking energy: -263.225 Base-Backbone interact. energy: -0.149 local terms energy: -287.610210 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -58.768 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.000000 Total energy: -865.245976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.245976 (E_RNA) where: Base-Base interactions energy: -604.919 where: short stacking energy: -243.530 Base-Backbone interact. energy: -0.738 local terms energy: -259.589193 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -86.105 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.050000 Total energy: -734.636001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.636001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.636001 (E_RNA) where: Base-Base interactions energy: -493.466 where: short stacking energy: -221.769 Base-Backbone interact. energy: -1.503 local terms energy: -239.666959 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -766.198836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.198836 (E_RNA) where: Base-Base interactions energy: -513.428 where: short stacking energy: -215.573 Base-Backbone interact. energy: -0.922 local terms energy: -251.849248 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -757.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.434249 (E_RNA) where: Base-Base interactions energy: -516.950 where: short stacking energy: -210.668 Base-Backbone interact. energy: -0.655 local terms energy: -239.829525 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.200000 Total energy: -574.487222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487222 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.757 local terms energy: -204.904657 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -454.511467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.511467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511467 (E_RNA) where: Base-Base interactions energy: -274.414 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.367 local terms energy: -179.729868 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.300000 Total energy: -339.431726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.431726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431726 (E_RNA) where: Base-Base interactions energy: -175.391 where: short stacking energy: -100.306 Base-Backbone interact. energy: 0.205 local terms energy: -164.245332 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -200.230621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.230621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.230621 (E_RNA) where: Base-Base interactions energy: -83.577 where: short stacking energy: -59.239 Base-Backbone interact. energy: 3.463 local terms energy: -120.117001 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: 7.757 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -922.259884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.259884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.259884 (E_RNA) where: Base-Base interactions energy: -632.090 where: short stacking energy: -274.029 Base-Backbone interact. energy: -1.865 local terms energy: -288.305507 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -85.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -900.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.069385 (E_RNA) where: Base-Base interactions energy: -624.937 where: short stacking energy: -262.191 Base-Backbone interact. energy: 1.665 local terms energy: -276.796894 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.000000 Total energy: -868.176647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.176647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.176647 (E_RNA) where: Base-Base interactions energy: -611.468 where: short stacking energy: -234.340 Base-Backbone interact. energy: 2.137 local terms energy: -258.845823 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.050000 Total energy: -786.680481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.680481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.680481 (E_RNA) where: Base-Base interactions energy: -538.755 where: short stacking energy: -226.200 Base-Backbone interact. energy: 0.004 local terms energy: -247.929053 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -758.195957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.195957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.195957 (E_RNA) where: Base-Base interactions energy: -511.942 where: short stacking energy: -211.931 Base-Backbone interact. energy: -0.352 local terms energy: -245.902506 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.150000 Total energy: -732.890527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.890527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.890527 (E_RNA) where: Base-Base interactions energy: -488.538 where: short stacking energy: -207.834 Base-Backbone interact. energy: -1.774 local terms energy: -242.579271 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -586.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192212 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.972 local terms energy: -207.145060 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -432.787179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.787179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787179 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -130.857 Base-Backbone interact. energy: 2.265 local terms energy: -190.606424 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.300000 Total energy: -366.219385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.219385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.219385 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.564 local terms energy: -162.398078 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -238.896884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.896884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.896884 (E_RNA) where: Base-Base interactions energy: -99.240 where: short stacking energy: -56.723 Base-Backbone interact. energy: 0.755 local terms energy: -140.412113 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -911.705105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.705105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.705105 (E_RNA) where: Base-Base interactions energy: -632.001 where: short stacking energy: -266.127 Base-Backbone interact. energy: -1.008 local terms energy: -278.695572 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -897.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.226940 (E_RNA) where: Base-Base interactions energy: -623.622 where: short stacking energy: -258.612 Base-Backbone interact. energy: -0.392 local terms energy: -273.212206 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.000000 Total energy: -877.948167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.948167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.948167 (E_RNA) where: Base-Base interactions energy: -604.985 where: short stacking energy: -264.397 Base-Backbone interact. energy: 0.409 local terms energy: -273.372631 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -84.695 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.050000 Total energy: -796.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.179533 (E_RNA) where: Base-Base interactions energy: -541.745 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.223 local terms energy: -254.212307 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -74.034 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -725.254926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.254926 (E_RNA) where: Base-Base interactions energy: -503.038 where: short stacking energy: -201.956 Base-Backbone interact. energy: 3.129 local terms energy: -225.346186 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -702.984053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.984053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.984053 (E_RNA) where: Base-Base interactions energy: -477.568 where: short stacking energy: -204.249 Base-Backbone interact. energy: 0.455 local terms energy: -225.871058 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -599.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319857 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -187.756 Base-Backbone interact. energy: -1.162 local terms energy: -218.744684 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -463.696739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.696739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696739 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.238 local terms energy: -186.038880 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.300000 Total energy: -333.314931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314931 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -97.783 Base-Backbone interact. energy: 0.297 local terms energy: -145.057153 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -229.593738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.593738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.593738 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -61.098 Base-Backbone interact. energy: 2.168 local terms energy: -136.017736 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -921.087209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.087209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.087209 (E_RNA) where: Base-Base interactions energy: -638.251 where: short stacking energy: -264.137 Base-Backbone interact. energy: -0.323 local terms energy: -282.513488 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -906.921869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.921869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.921869 (E_RNA) where: Base-Base interactions energy: -630.440 where: short stacking energy: -274.115 Base-Backbone interact. energy: -0.402 local terms energy: -276.080672 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.000000 Total energy: -857.750248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.750248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.750248 (E_RNA) where: Base-Base interactions energy: -586.552 where: short stacking energy: -257.421 Base-Backbone interact. energy: -1.727 local terms energy: -269.470937 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.050000 Total energy: -793.425590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.425590 (E_RNA) where: Base-Base interactions energy: -534.671 where: short stacking energy: -228.721 Base-Backbone interact. energy: -0.710 local terms energy: -258.043961 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -753.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.976755 (E_RNA) where: Base-Base interactions energy: -519.823 where: short stacking energy: -220.442 Base-Backbone interact. energy: -1.217 local terms energy: -232.936496 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.150000 Total energy: -675.351721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.351721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.351721 (E_RNA) where: Base-Base interactions energy: -468.874 where: short stacking energy: -204.300 Base-Backbone interact. energy: -1.827 local terms energy: -204.650460 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.200000 Total energy: -590.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030725 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -163.908 Base-Backbone interact. energy: -1.099 local terms energy: -216.170546 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -40.608 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -453.068731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.068731 (E_RNA) where: Base-Base interactions energy: -273.815 where: short stacking energy: -122.658 Base-Backbone interact. energy: -1.272 local terms energy: -177.981777 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.300000 Total energy: -309.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.150382 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -91.234 Base-Backbone interact. energy: -1.270 local terms energy: -136.049020 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -194.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314268 (E_RNA) where: Base-Base interactions energy: -72.445 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.974 local terms energy: -120.896123 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: 10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -905.515757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.515757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.515757 (E_RNA) where: Base-Base interactions energy: -628.724 where: short stacking energy: -262.621 Base-Backbone interact. energy: -0.245 local terms energy: -276.546381 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -75.329 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -882.419209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.419209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.419209 (E_RNA) where: Base-Base interactions energy: -619.216 where: short stacking energy: -251.904 Base-Backbone interact. energy: -0.493 local terms energy: -262.710323 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -853.038371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.038371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.038371 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -254.735 Base-Backbone interact. energy: -0.948 local terms energy: -269.255719 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -791.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.513002 (E_RNA) where: Base-Base interactions energy: -525.225 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.032 local terms energy: -266.256285 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.100000 Total energy: -735.443363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.443363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.443363 (E_RNA) where: Base-Base interactions energy: -503.933 where: short stacking energy: -205.948 Base-Backbone interact. energy: -0.322 local terms energy: -231.187882 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (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: -701.736354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.736354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.736354 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -179.928 Base-Backbone interact. energy: 0.815 local terms energy: -218.348408 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -617.789542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.789542 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.782 local terms energy: -223.980598 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -476.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048359 (E_RNA) where: Base-Base interactions energy: -288.542 where: short stacking energy: -118.396 Base-Backbone interact. energy: -1.657 local terms energy: -185.849441 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.300000 Total energy: -320.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936250 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -72.099 Base-Backbone interact. energy: -3.212 local terms energy: -149.737247 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -229.800526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.800526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.800526 (E_RNA) where: Base-Base interactions energy: -103.940 where: short stacking energy: -67.149 Base-Backbone interact. energy: 0.311 local terms energy: -126.171253 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -905.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.686506 (E_RNA) where: Base-Base interactions energy: -637.489 where: short stacking energy: -277.404 Base-Backbone interact. energy: -0.758 local terms energy: -267.439649 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -894.551329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.551329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.551329 (E_RNA) where: Base-Base interactions energy: -621.960 where: short stacking energy: -273.319 Base-Backbone interact. energy: -1.003 local terms energy: -271.589168 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.000000 Total energy: -844.574831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.574831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.574831 (E_RNA) where: Base-Base interactions energy: -587.973 where: short stacking energy: -244.720 Base-Backbone interact. energy: -0.821 local terms energy: -255.781047 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -778.404881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.404881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.404881 (E_RNA) where: Base-Base interactions energy: -524.371 where: short stacking energy: -218.972 Base-Backbone interact. energy: -1.101 local terms energy: -252.932972 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -70.809 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -747.461070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.461070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.461070 (E_RNA) where: Base-Base interactions energy: -514.217 where: short stacking energy: -227.875 Base-Backbone interact. energy: -0.595 local terms energy: -232.649573 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -718.135162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.135162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.135162 (E_RNA) where: Base-Base interactions energy: -490.369 where: short stacking energy: -210.530 Base-Backbone interact. energy: -0.588 local terms energy: -227.177318 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.200000 Total energy: -590.705024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705024 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.569 local terms energy: -204.967007 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -463.851422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851422 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -138.521 Base-Backbone interact. energy: 0.604 local terms energy: -148.567423 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -369.793171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793171 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -100.053 Base-Backbone interact. energy: 0.597 local terms energy: -164.053681 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -207.216890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.216890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.216890 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.814 local terms energy: -148.264158 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -913.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.792445 (E_RNA) where: Base-Base interactions energy: -641.044 where: short stacking energy: -273.000 Base-Backbone interact. energy: -0.362 local terms energy: -272.386735 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -889.283746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.283746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.283746 (E_RNA) where: Base-Base interactions energy: -613.738 where: short stacking energy: -256.866 Base-Backbone interact. energy: -0.645 local terms energy: -274.900763 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -84.351 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.000000 Total energy: -859.566074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.566074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.566074 (E_RNA) where: Base-Base interactions energy: -585.321 where: short stacking energy: -247.164 Base-Backbone interact. energy: -0.799 local terms energy: -273.446464 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.050000 Total energy: -793.258611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.258611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.258611 (E_RNA) where: Base-Base interactions energy: -540.691 where: short stacking energy: -222.084 Base-Backbone interact. energy: -0.195 local terms energy: -252.373182 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -71.697 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -745.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.708768 (E_RNA) where: Base-Base interactions energy: -496.207 where: short stacking energy: -205.646 Base-Backbone interact. energy: -0.565 local terms energy: -248.936670 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.150000 Total energy: -698.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.647708 (E_RNA) where: Base-Base interactions energy: -462.284 where: short stacking energy: -192.233 Base-Backbone interact. energy: -1.632 local terms energy: -234.731942 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.200000 Total energy: -570.151628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151628 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -168.206 Base-Backbone interact. energy: -2.456 local terms energy: -205.637230 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -489.956401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956401 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.688 local terms energy: -183.467152 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -431.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.138466 (E_RNA) where: Base-Base interactions energy: -255.121 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.616 local terms energy: -175.401287 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -210.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.077552 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -50.280 Base-Backbone interact. energy: -1.039 local terms energy: -146.127583 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -919.001309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.001309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.001309 (E_RNA) where: Base-Base interactions energy: -636.703 where: short stacking energy: -273.547 Base-Backbone interact. energy: -0.236 local terms energy: -282.062662 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -898.551303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.551303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.551303 (E_RNA) where: Base-Base interactions energy: -617.018 where: short stacking energy: -254.824 Base-Backbone interact. energy: -0.957 local terms energy: -280.575709 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -85.254 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.000000 Total energy: -852.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.946872 (E_RNA) where: Base-Base interactions energy: -591.356 where: short stacking energy: -248.138 Base-Backbone interact. energy: -0.730 local terms energy: -260.860584 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -82.351 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.050000 Total energy: -782.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.088063 (E_RNA) where: Base-Base interactions energy: -541.741 where: short stacking energy: -227.546 Base-Backbone interact. energy: 0.199 local terms energy: -240.546510 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.100000 Total energy: -728.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.862657 (E_RNA) where: Base-Base interactions energy: -489.708 where: short stacking energy: -198.516 Base-Backbone interact. energy: -0.980 local terms energy: -238.175009 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.150000 Total energy: -704.765207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.765207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.765207 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.068 local terms energy: -222.583487 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.200000 Total energy: -596.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781824 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.749 local terms energy: -224.653567 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -489.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322897 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.712 local terms energy: -173.180800 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.300000 Total energy: -476.842383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842383 (E_RNA) where: Base-Base interactions energy: -278.740 where: short stacking energy: -138.122 Base-Backbone interact. energy: 1.245 local terms energy: -199.347797 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -231.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161474 (E_RNA) where: Base-Base interactions energy: -77.150 where: short stacking energy: -68.510 Base-Backbone interact. energy: -1.133 local terms energy: -152.878529 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -913.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.985597 (E_RNA) where: Base-Base interactions energy: -640.886 where: short stacking energy: -264.573 Base-Backbone interact. energy: 0.702 local terms energy: -273.802006 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -913.244715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.244715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.244715 (E_RNA) where: Base-Base interactions energy: -638.072 where: short stacking energy: -274.599 Base-Backbone interact. energy: -0.767 local terms energy: -274.405940 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -855.824223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.824223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.824223 (E_RNA) where: Base-Base interactions energy: -589.429 where: short stacking energy: -241.770 Base-Backbone interact. energy: 0.712 local terms energy: -267.106841 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.050000 Total energy: -792.018630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.018630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.018630 (E_RNA) where: Base-Base interactions energy: -552.319 where: short stacking energy: -236.747 Base-Backbone interact. energy: -1.330 local terms energy: -238.370208 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -72.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -758.154588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.154588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.154588 (E_RNA) where: Base-Base interactions energy: -528.451 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.832 local terms energy: -227.871530 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -63.485 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -733.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.150218 (E_RNA) where: Base-Base interactions energy: -505.468 where: short stacking energy: -224.523 Base-Backbone interact. energy: -0.880 local terms energy: -226.802648 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.200000 Total energy: -607.657317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657317 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -179.635 Base-Backbone interact. energy: -1.519 local terms energy: -216.381885 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -481.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.782075 (E_RNA) where: Base-Base interactions energy: -295.042 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.124 local terms energy: -186.615660 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -30.504 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -486.629336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629336 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -133.181 Base-Backbone interact. energy: -1.842 local terms energy: -171.949246 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -270.403806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.403806 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -87.288 Base-Backbone interact. energy: 4.920 local terms energy: -146.856248 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -892.987090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.987090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.987090 (E_RNA) where: Base-Base interactions energy: -622.578 where: short stacking energy: -272.864 Base-Backbone interact. energy: -0.125 local terms energy: -270.283956 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -87.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -914.841225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.841225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.841225 (E_RNA) where: Base-Base interactions energy: -633.000 where: short stacking energy: -262.493 Base-Backbone interact. energy: -0.358 local terms energy: -281.483519 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.000000 Total energy: -850.268475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.268475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.268475 (E_RNA) where: Base-Base interactions energy: -588.224 where: short stacking energy: -249.507 Base-Backbone interact. energy: -1.580 local terms energy: -260.464652 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.050000 Total energy: -785.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.003425 (E_RNA) where: Base-Base interactions energy: -540.043 where: short stacking energy: -239.485 Base-Backbone interact. energy: -0.558 local terms energy: -244.402254 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -747.049920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.049920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.049920 (E_RNA) where: Base-Base interactions energy: -505.278 where: short stacking energy: -215.861 Base-Backbone interact. energy: -0.401 local terms energy: -241.371899 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.150000 Total energy: -734.409317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.409317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.409317 (E_RNA) where: Base-Base interactions energy: -505.714 where: short stacking energy: -202.775 Base-Backbone interact. energy: -0.719 local terms energy: -227.976116 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.200000 Total energy: -626.379166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.379166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379166 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -192.478 Base-Backbone interact. energy: 0.730 local terms energy: -221.190777 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -477.541785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.541785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541785 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -137.833 Base-Backbone interact. energy: -1.751 local terms energy: -185.766258 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -464.737185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.737185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737185 (E_RNA) where: Base-Base interactions energy: -282.465 where: short stacking energy: -120.060 Base-Backbone interact. energy: -1.171 local terms energy: -181.102054 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -282.303836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.303836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.303836 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.844 local terms energy: -132.732276 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -930.175560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.175560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.175560 (E_RNA) where: Base-Base interactions energy: -634.311 where: short stacking energy: -265.563 Base-Backbone interact. energy: -2.501 local terms energy: -293.364011 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -870.408288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.408288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.408288 (E_RNA) where: Base-Base interactions energy: -596.199 where: short stacking energy: -252.098 Base-Backbone interact. energy: -1.044 local terms energy: -273.165868 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -835.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.487676 (E_RNA) where: Base-Base interactions energy: -573.349 where: short stacking energy: -239.304 Base-Backbone interact. energy: -0.971 local terms energy: -261.167658 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.050000 Total energy: -809.049850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.049850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.049850 (E_RNA) where: Base-Base interactions energy: -545.141 where: short stacking energy: -230.758 Base-Backbone interact. energy: -1.202 local terms energy: -262.707067 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -740.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.416373 (E_RNA) where: Base-Base interactions energy: -513.465 where: short stacking energy: -208.257 Base-Backbone interact. energy: -0.889 local terms energy: -226.061837 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -717.410227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.410227 (E_RNA) where: Base-Base interactions energy: -486.492 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.538 local terms energy: -230.379661 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -586.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091733 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -157.343 Base-Backbone interact. energy: -1.974 local terms energy: -206.235782 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -466.364641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364641 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.755 local terms energy: -158.409728 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -488.442744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.442744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.442744 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -138.748 Base-Backbone interact. energy: 0.591 local terms energy: -196.785219 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -208.525156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525156 (E_RNA) where: Base-Base interactions energy: -84.118 where: short stacking energy: -66.244 Base-Backbone interact. energy: 0.735 local terms energy: -125.142684 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -912.824671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.824671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.824671 (E_RNA) where: Base-Base interactions energy: -628.946 where: short stacking energy: -262.513 Base-Backbone interact. energy: -1.175 local terms energy: -282.703764 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 0.950000 Total energy: -851.068982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.068982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.068982 (E_RNA) where: Base-Base interactions energy: -580.752 where: short stacking energy: -239.179 Base-Backbone interact. energy: -0.724 local terms energy: -269.593577 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -853.104651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.104651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.104651 (E_RNA) where: Base-Base interactions energy: -590.700 where: short stacking energy: -228.166 Base-Backbone interact. energy: -2.628 local terms energy: -259.776387 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.050000 Total energy: -773.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.167045 (E_RNA) where: Base-Base interactions energy: -525.597 where: short stacking energy: -217.923 Base-Backbone interact. energy: -0.511 local terms energy: -247.059060 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -743.558385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.558385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.558385 (E_RNA) where: Base-Base interactions energy: -512.973 where: short stacking energy: -210.242 Base-Backbone interact. energy: -0.384 local terms energy: -230.200914 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.150000 Total energy: -696.395209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.395209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.395209 (E_RNA) where: Base-Base interactions energy: -469.735 where: short stacking energy: -195.557 Base-Backbone interact. energy: 1.958 local terms energy: -228.617907 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -668.588658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.588658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.588658 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -193.276 Base-Backbone interact. energy: -0.259 local terms energy: -227.948619 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.880577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880577 (E_RNA) where: Base-Base interactions energy: -284.698 where: short stacking energy: -135.441 Base-Backbone interact. energy: 0.703 local terms energy: -196.885449 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.300000 Total energy: -504.225232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225232 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -142.285 Base-Backbone interact. energy: 1.032 local terms energy: -197.805638 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -209.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.402587 (E_RNA) where: Base-Base interactions energy: -66.104 where: short stacking energy: -45.947 Base-Backbone interact. energy: -1.914 local terms energy: -141.384127 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: 11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -926.023831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.023831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.023831 (E_RNA) where: Base-Base interactions energy: -645.639 where: short stacking energy: -276.921 Base-Backbone interact. energy: -0.800 local terms energy: -279.585089 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -86.864 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -858.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.809126 (E_RNA) where: Base-Base interactions energy: -589.944 where: short stacking energy: -237.439 Base-Backbone interact. energy: -0.849 local terms energy: -268.016098 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -853.147335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.147335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.147335 (E_RNA) where: Base-Base interactions energy: -590.629 where: short stacking energy: -243.090 Base-Backbone interact. energy: -1.108 local terms energy: -261.410605 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -801.886875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.886875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.886875 (E_RNA) where: Base-Base interactions energy: -529.501 where: short stacking energy: -237.499 Base-Backbone interact. energy: 0.270 local terms energy: -272.656399 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -759.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.207504 (E_RNA) where: Base-Base interactions energy: -519.801 where: short stacking energy: -208.045 Base-Backbone interact. energy: -0.337 local terms energy: -239.070206 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.150000 Total energy: -750.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.205187 (E_RNA) where: Base-Base interactions energy: -500.384 where: short stacking energy: -200.783 Base-Backbone interact. energy: -0.345 local terms energy: -249.476319 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.200000 Total energy: -643.678820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678820 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -182.365 Base-Backbone interact. energy: 0.565 local terms energy: -215.782008 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -479.505762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.505762 (E_RNA) where: Base-Base interactions energy: -295.755 where: short stacking energy: -137.734 Base-Backbone interact. energy: 1.815 local terms energy: -185.565675 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -487.346900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.346900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346900 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.653 local terms energy: -200.481680 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -223.145260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.145260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145260 (E_RNA) where: Base-Base interactions energy: -85.173 where: short stacking energy: -52.624 Base-Backbone interact. energy: 0.127 local terms energy: -138.099144 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -5.559 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -936.815294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.815294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.815294 (E_RNA) where: Base-Base interactions energy: -657.596 where: short stacking energy: -288.316 Base-Backbone interact. energy: -0.633 local terms energy: -278.586111 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -870.414254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.414254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.414254 (E_RNA) where: Base-Base interactions energy: -587.911 where: short stacking energy: -246.415 Base-Backbone interact. energy: -1.809 local terms energy: -280.694427 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -83.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -843.163852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.163852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.163852 (E_RNA) where: Base-Base interactions energy: -570.524 where: short stacking energy: -234.872 Base-Backbone interact. energy: 0.335 local terms energy: -272.974750 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -73.465 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -782.117271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.117271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117271 (E_RNA) where: Base-Base interactions energy: -532.319 where: short stacking energy: -219.461 Base-Backbone interact. energy: -0.122 local terms energy: -249.676181 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -767.002308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.002308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.002308 (E_RNA) where: Base-Base interactions energy: -536.321 where: short stacking energy: -217.092 Base-Backbone interact. energy: -0.752 local terms energy: -229.928850 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.150000 Total energy: -736.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.670408 (E_RNA) where: Base-Base interactions energy: -493.525 where: short stacking energy: -203.089 Base-Backbone interact. energy: -0.356 local terms energy: -242.789569 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -661.513293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.513293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.513293 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -180.153 Base-Backbone interact. energy: -1.920 local terms energy: -246.308073 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -485.135699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135699 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -143.798 Base-Backbone interact. energy: -1.176 local terms energy: -181.374773 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -34.078 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -428.075652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.075652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.075652 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -124.391 Base-Backbone interact. energy: 0.619 local terms energy: -169.430026 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -236.254560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.254560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.254560 (E_RNA) where: Base-Base interactions energy: -85.331 where: short stacking energy: -63.224 Base-Backbone interact. energy: -1.550 local terms energy: -149.373905 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -925.728915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.728915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.728915 (E_RNA) where: Base-Base interactions energy: -638.717 where: short stacking energy: -269.003 Base-Backbone interact. energy: -0.581 local terms energy: -286.431498 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 0.950000 Total energy: -856.368179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.368179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.368179 (E_RNA) where: Base-Base interactions energy: -580.803 where: short stacking energy: -252.030 Base-Backbone interact. energy: -1.390 local terms energy: -274.175870 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.000000 Total energy: -812.993618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.993618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.993618 (E_RNA) where: Base-Base interactions energy: -546.249 where: short stacking energy: -225.566 Base-Backbone interact. energy: -0.824 local terms energy: -265.920432 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -817.997022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.997022 (E_RNA) where: Base-Base interactions energy: -567.459 where: short stacking energy: -230.277 Base-Backbone interact. energy: -0.986 local terms energy: -249.552093 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -744.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.106494 (E_RNA) where: Base-Base interactions energy: -506.236 where: short stacking energy: -213.787 Base-Backbone interact. energy: -0.899 local terms energy: -236.971435 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.150000 Total energy: -679.721878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.721878 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -191.900 Base-Backbone interact. energy: -1.152 local terms energy: -233.413357 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.200000 Total energy: -618.698160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.698160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.698160 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -184.435 Base-Backbone interact. energy: -0.787 local terms energy: -200.470484 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -490.515011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.515011 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -129.133 Base-Backbone interact. energy: -2.537 local terms energy: -196.948195 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -418.339489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.339489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.339489 (E_RNA) where: Base-Base interactions energy: -233.815 where: short stacking energy: -102.702 Base-Backbone interact. energy: -3.005 local terms energy: -181.520376 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -207.898868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.898868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.898868 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -40.837 Base-Backbone interact. energy: 1.859 local terms energy: -140.565460 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: 6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -920.948038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.948038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.948038 (E_RNA) where: Base-Base interactions energy: -647.973 where: short stacking energy: -275.854 Base-Backbone interact. energy: 0.489 local terms energy: -273.463519 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -85.109 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 0.950000 Total energy: -832.040327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.040327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.040327 (E_RNA) where: Base-Base interactions energy: -559.452 where: short stacking energy: -238.750 Base-Backbone interact. energy: 0.233 local terms energy: -272.821243 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -70.840 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -844.108869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.108869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.108869 (E_RNA) where: Base-Base interactions energy: -567.108 where: short stacking energy: -256.728 Base-Backbone interact. energy: -0.951 local terms energy: -276.050252 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -809.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.918767 (E_RNA) where: Base-Base interactions energy: -550.712 where: short stacking energy: -220.708 Base-Backbone interact. energy: -1.470 local terms energy: -257.736649 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -747.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.684897 (E_RNA) where: Base-Base interactions energy: -512.724 where: short stacking energy: -214.155 Base-Backbone interact. energy: 0.384 local terms energy: -235.345124 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.150000 Total energy: -706.821088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.821088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.821088 (E_RNA) where: Base-Base interactions energy: -479.135 where: short stacking energy: -204.780 Base-Backbone interact. energy: 0.774 local terms energy: -228.460149 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.200000 Total energy: -594.710830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.710830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710830 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -178.815 Base-Backbone interact. energy: -0.896 local terms energy: -208.072417 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -526.072322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.072322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072322 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -154.448 Base-Backbone interact. energy: 0.811 local terms energy: -201.104424 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -429.601102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.601102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.601102 (E_RNA) where: Base-Base interactions energy: -250.700 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.839 local terms energy: -178.061929 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -215.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.487082 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -50.126 Base-Backbone interact. energy: -0.412 local terms energy: -136.364813 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -939.811748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.811748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.811748 (E_RNA) where: Base-Base interactions energy: -650.613 where: short stacking energy: -270.838 Base-Backbone interact. energy: -1.027 local terms energy: -288.171442 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -86.601 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 0.950000 Total energy: -831.643455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.643455 (E_RNA) where: Base-Base interactions energy: -567.531 where: short stacking energy: -232.554 Base-Backbone interact. energy: 0.041 local terms energy: -264.153160 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -69.720 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.000000 Total energy: -846.631804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.631804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.631804 (E_RNA) where: Base-Base interactions energy: -585.946 where: short stacking energy: -260.320 Base-Backbone interact. energy: -0.998 local terms energy: -259.688551 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -829.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.353021 (E_RNA) where: Base-Base interactions energy: -567.743 where: short stacking energy: -240.923 Base-Backbone interact. energy: -0.362 local terms energy: -261.247723 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -743.972917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.972917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.972917 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -221.399 Base-Backbone interact. energy: 2.219 local terms energy: -227.568295 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.150000 Total energy: -705.348384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.348384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.348384 (E_RNA) where: Base-Base interactions energy: -480.939 where: short stacking energy: -205.925 Base-Backbone interact. energy: -0.662 local terms energy: -223.747765 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -573.938603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938603 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.891 local terms energy: -200.539418 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.250000 Total energy: -575.911287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911287 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -157.656 Base-Backbone interact. energy: 0.588 local terms energy: -217.113581 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -415.155277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.155277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.155277 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.647 local terms energy: -173.178480 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -314.790671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.790671 (E_RNA) where: Base-Base interactions energy: -159.457 where: short stacking energy: -84.711 Base-Backbone interact. energy: 1.495 local terms energy: -156.828272 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -926.838994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.838994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.838994 (E_RNA) where: Base-Base interactions energy: -635.319 where: short stacking energy: -267.432 Base-Backbone interact. energy: -0.339 local terms energy: -291.180945 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 0.950000 Total energy: -838.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.766450 (E_RNA) where: Base-Base interactions energy: -588.119 where: short stacking energy: -239.989 Base-Backbone interact. energy: -2.247 local terms energy: -248.400689 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.000000 Total energy: -800.018312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.018312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.018312 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -235.111 Base-Backbone interact. energy: -1.043 local terms energy: -257.666179 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -812.638637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.638637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.638637 (E_RNA) where: Base-Base interactions energy: -568.339 where: short stacking energy: -233.525 Base-Backbone interact. energy: -0.653 local terms energy: -243.646301 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -761.214423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.214423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.214423 (E_RNA) where: Base-Base interactions energy: -530.866 where: short stacking energy: -217.698 Base-Backbone interact. energy: -0.093 local terms energy: -230.255819 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.150000 Total energy: -700.391714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.391714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.391714 (E_RNA) where: Base-Base interactions energy: -477.919 where: short stacking energy: -194.976 Base-Backbone interact. energy: -0.442 local terms energy: -222.029945 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -562.385215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385215 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.027 local terms energy: -203.036115 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -547.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818457 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -158.185 Base-Backbone interact. energy: -4.198 local terms energy: -174.636724 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -40.721 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -397.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749287 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.332 local terms energy: -158.305411 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -297.587077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587077 (E_RNA) where: Base-Base interactions energy: -136.348 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.717 local terms energy: -160.521961 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -923.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.804879 (E_RNA) where: Base-Base interactions energy: -629.463 where: short stacking energy: -265.840 Base-Backbone interact. energy: -0.152 local terms energy: -294.189333 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 0.950000 Total energy: -866.171727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.171727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.171727 (E_RNA) where: Base-Base interactions energy: -596.536 where: short stacking energy: -251.507 Base-Backbone interact. energy: -0.885 local terms energy: -268.750471 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -81.708 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -860.662821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.662821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.662821 (E_RNA) where: Base-Base interactions energy: -597.867 where: short stacking energy: -254.898 Base-Backbone interact. energy: -0.605 local terms energy: -262.191309 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.050000 Total energy: -784.148370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.148370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.148370 (E_RNA) where: Base-Base interactions energy: -534.989 where: short stacking energy: -241.743 Base-Backbone interact. energy: -0.624 local terms energy: -248.534963 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -69.713 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -703.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.836810 (E_RNA) where: Base-Base interactions energy: -476.938 where: short stacking energy: -194.435 Base-Backbone interact. energy: 0.682 local terms energy: -227.580933 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -743.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.555330 (E_RNA) where: Base-Base interactions energy: -502.192 where: short stacking energy: -207.861 Base-Backbone interact. energy: -2.206 local terms energy: -239.157187 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -594.491913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491913 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.242 local terms energy: -212.847748 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -490.640349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.640349 (E_RNA) where: Base-Base interactions energy: -295.819 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.735 local terms energy: -194.086723 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -408.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.073899 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -95.522 Base-Backbone interact. energy: 0.205 local terms energy: -175.594594 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -271.035157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.035157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.035157 (E_RNA) where: Base-Base interactions energy: -121.279 where: short stacking energy: -61.884 Base-Backbone interact. energy: -1.079 local terms energy: -148.676565 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -8.333 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -917.866983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.866983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.866983 (E_RNA) where: Base-Base interactions energy: -632.561 where: short stacking energy: -271.105 Base-Backbone interact. energy: 0.227 local terms energy: -285.533370 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -83.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -883.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.344227 (E_RNA) where: Base-Base interactions energy: -617.287 where: short stacking energy: -259.542 Base-Backbone interact. energy: -0.780 local terms energy: -265.276822 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.000000 Total energy: -836.438455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.438455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.438455 (E_RNA) where: Base-Base interactions energy: -572.123 where: short stacking energy: -241.446 Base-Backbone interact. energy: -0.373 local terms energy: -263.942265 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -791.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.137923 (E_RNA) where: Base-Base interactions energy: -525.626 where: short stacking energy: -240.988 Base-Backbone interact. energy: -0.323 local terms energy: -265.189080 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -78.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -682.510138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.510138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.510138 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -191.211 Base-Backbone interact. energy: -0.425 local terms energy: -212.071045 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.150000 Total energy: -730.769352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.769352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.769352 (E_RNA) where: Base-Base interactions energy: -502.094 where: short stacking energy: -211.402 Base-Backbone interact. energy: -0.102 local terms energy: -228.573843 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -588.085297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085297 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -185.249 Base-Backbone interact. energy: 0.558 local terms energy: -208.726928 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -472.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513671 (E_RNA) where: Base-Base interactions energy: -281.946 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.907 local terms energy: -191.474459 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.300000 Total energy: -398.752545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.752545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.752545 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -112.361 Base-Backbone interact. energy: -1.202 local terms energy: -186.876760 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -225.772599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.772599 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.977 local terms energy: -109.133024 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -907.553549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.553549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.553549 (E_RNA) where: Base-Base interactions energy: -625.928 where: short stacking energy: -260.792 Base-Backbone interact. energy: -1.118 local terms energy: -280.507657 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -889.306759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.306759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.306759 (E_RNA) where: Base-Base interactions energy: -617.152 where: short stacking energy: -248.936 Base-Backbone interact. energy: -1.161 local terms energy: -270.993891 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.000000 Total energy: -838.265546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.265546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.265546 (E_RNA) where: Base-Base interactions energy: -566.156 where: short stacking energy: -233.030 Base-Backbone interact. energy: -0.240 local terms energy: -271.869800 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.050000 Total energy: -791.734491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.734491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.734491 (E_RNA) where: Base-Base interactions energy: -531.165 where: short stacking energy: -234.568 Base-Backbone interact. energy: -0.572 local terms energy: -259.997466 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -77.883 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -746.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.486536 (E_RNA) where: Base-Base interactions energy: -506.906 where: short stacking energy: -207.873 Base-Backbone interact. energy: 1.191 local terms energy: -240.771411 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -710.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.795970 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -215.562 Base-Backbone interact. energy: -1.336 local terms energy: -220.463037 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -632.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.833516 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -192.226 Base-Backbone interact. energy: -0.497 local terms energy: -201.838161 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -517.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982129 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -150.679 Base-Backbone interact. energy: 0.739 local terms energy: -196.350288 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.300000 Total energy: -327.671607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.671607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.671607 (E_RNA) where: Base-Base interactions energy: -172.364 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.669 local terms energy: -154.637992 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -216.759408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.759408 (E_RNA) where: Base-Base interactions energy: -76.021 where: short stacking energy: -66.334 Base-Backbone interact. energy: 4.052 local terms energy: -144.789907 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -916.652775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.652775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.652775 (E_RNA) where: Base-Base interactions energy: -625.446 where: short stacking energy: -266.337 Base-Backbone interact. energy: -0.324 local terms energy: -290.882523 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -894.493352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.493352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.493352 (E_RNA) where: Base-Base interactions energy: -617.077 where: short stacking energy: -273.703 Base-Backbone interact. energy: -1.299 local terms energy: -276.116998 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.000000 Total energy: -824.479811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.479811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.479811 (E_RNA) where: Base-Base interactions energy: -556.685 where: short stacking energy: -247.071 Base-Backbone interact. energy: 0.815 local terms energy: -268.610282 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.050000 Total energy: -753.759027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.759027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.759027 (E_RNA) where: Base-Base interactions energy: -521.768 where: short stacking energy: -216.381 Base-Backbone interact. energy: -0.670 local terms energy: -231.321529 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -781.765464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.765464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.765464 (E_RNA) where: Base-Base interactions energy: -533.667 where: short stacking energy: -235.527 Base-Backbone interact. energy: -0.902 local terms energy: -247.196583 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -713.802262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.802262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.802262 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -205.853 Base-Backbone interact. energy: 1.424 local terms energy: -234.211860 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -68.636 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -673.692270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.692270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.692270 (E_RNA) where: Base-Base interactions energy: -471.710 where: short stacking energy: -198.255 Base-Backbone interact. energy: -0.570 local terms energy: -201.412184 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -499.595644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.595644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.595644 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -145.537 Base-Backbone interact. energy: -1.446 local terms energy: -182.338430 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -330.668936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.668936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.668936 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -96.158 Base-Backbone interact. energy: -0.844 local terms energy: -151.422433 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -209.331085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.331085 (E_RNA) where: Base-Base interactions energy: -64.170 where: short stacking energy: -49.035 Base-Backbone interact. energy: 1.512 local terms energy: -146.672850 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: 11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -929.613583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.613583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.613583 (E_RNA) where: Base-Base interactions energy: -646.685 where: short stacking energy: -274.576 Base-Backbone interact. energy: -0.066 local terms energy: -282.862983 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -879.157526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.157526 (E_RNA) where: Base-Base interactions energy: -592.257 where: short stacking energy: -248.520 Base-Backbone interact. energy: -1.358 local terms energy: -285.542322 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -85.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -854.496481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.496481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.496481 (E_RNA) where: Base-Base interactions energy: -590.401 where: short stacking energy: -246.047 Base-Backbone interact. energy: -0.845 local terms energy: -263.250092 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.050000 Total energy: -755.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.041916 (E_RNA) where: Base-Base interactions energy: -512.000 where: short stacking energy: -220.880 Base-Backbone interact. energy: -1.131 local terms energy: -241.911204 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -790.362109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.362109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.362109 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -239.747 Base-Backbone interact. energy: 0.106 local terms energy: -254.448663 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.150000 Total energy: -710.105319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.105319 (E_RNA) where: Base-Base interactions energy: -487.151 where: short stacking energy: -198.817 Base-Backbone interact. energy: -1.392 local terms energy: -221.562792 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -690.950914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.950914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.950914 (E_RNA) where: Base-Base interactions energy: -464.443 where: short stacking energy: -202.727 Base-Backbone interact. energy: -0.343 local terms energy: -226.165002 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -521.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032259 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -138.434 Base-Backbone interact. energy: -1.137 local terms energy: -198.477135 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.300000 Total energy: -370.286068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.286068 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -104.016 Base-Backbone interact. energy: 0.733 local terms energy: -172.656626 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -218.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.212667 (E_RNA) where: Base-Base interactions energy: -87.227 where: short stacking energy: -70.400 Base-Backbone interact. energy: 2.340 local terms energy: -133.325578 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: 9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -926.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.342065 (E_RNA) where: Base-Base interactions energy: -640.876 where: short stacking energy: -275.401 Base-Backbone interact. energy: -0.285 local terms energy: -285.181226 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -91.329 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -873.095254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.095254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.095254 (E_RNA) where: Base-Base interactions energy: -612.688 where: short stacking energy: -263.920 Base-Backbone interact. energy: 0.549 local terms energy: -260.956134 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -859.927429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.927429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.927429 (E_RNA) where: Base-Base interactions energy: -591.586 where: short stacking energy: -246.175 Base-Backbone interact. energy: -0.064 local terms energy: -268.277490 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.050000 Total energy: -810.715825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.715825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.715825 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -235.986 Base-Backbone interact. energy: -0.388 local terms energy: -261.513144 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -70.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -752.758455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.758455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.758455 (E_RNA) where: Base-Base interactions energy: -516.182 where: short stacking energy: -217.326 Base-Backbone interact. energy: 0.725 local terms energy: -237.302331 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -697.507170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.507170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.507170 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.653 local terms energy: -217.731906 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.200000 Total energy: -684.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.852899 (E_RNA) where: Base-Base interactions energy: -467.644 where: short stacking energy: -200.158 Base-Backbone interact. energy: -0.227 local terms energy: -216.982050 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -536.674528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674528 (E_RNA) where: Base-Base interactions energy: -337.269 where: short stacking energy: -154.827 Base-Backbone interact. energy: 1.046 local terms energy: -200.451923 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -33.893 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -376.592416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.592416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.592416 (E_RNA) where: Base-Base interactions energy: -190.168 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.261 local terms energy: -186.163209 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -23.579 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -204.285567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.285567 (E_RNA) where: Base-Base interactions energy: -69.808 where: short stacking energy: -43.707 Base-Backbone interact. energy: -2.050 local terms energy: -132.427700 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: 13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -918.944305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.944305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.944305 (E_RNA) where: Base-Base interactions energy: -644.890 where: short stacking energy: -276.075 Base-Backbone interact. energy: 0.135 local terms energy: -274.189574 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 0.950000 Total energy: -879.868450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.868450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.868450 (E_RNA) where: Base-Base interactions energy: -603.157 where: short stacking energy: -240.698 Base-Backbone interact. energy: -1.526 local terms energy: -275.184987 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -869.708901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.708901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.708901 (E_RNA) where: Base-Base interactions energy: -610.240 where: short stacking energy: -261.420 Base-Backbone interact. energy: -0.353 local terms energy: -259.115680 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -805.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.837235 (E_RNA) where: Base-Base interactions energy: -550.928 where: short stacking energy: -245.818 Base-Backbone interact. energy: -0.647 local terms energy: -254.261493 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -756.894180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.894180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.894180 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -217.091 Base-Backbone interact. energy: -0.673 local terms energy: -255.345941 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -66.270 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -650.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.104985 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.864 local terms energy: -207.867946 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -689.461037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.461037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.461037 (E_RNA) where: Base-Base interactions energy: -464.283 where: short stacking energy: -186.670 Base-Backbone interact. energy: -0.739 local terms energy: -224.439068 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -555.888562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.888562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888562 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.652 local terms energy: -196.308821 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -46.608 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -372.510262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510262 (E_RNA) where: Base-Base interactions energy: -198.951 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.759 local terms energy: -172.800188 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -199.125567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.125567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.125567 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -53.378 Base-Backbone interact. energy: 0.649 local terms energy: -140.614912 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -918.218262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.218262 (E_RNA) where: Base-Base interactions energy: -632.352 where: short stacking energy: -277.059 Base-Backbone interact. energy: -1.853 local terms energy: -284.012777 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 0.950000 Total energy: -874.946573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.946573 (E_RNA) where: Base-Base interactions energy: -591.090 where: short stacking energy: -258.817 Base-Backbone interact. energy: -0.662 local terms energy: -283.194647 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -880.012226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.012226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.012226 (E_RNA) where: Base-Base interactions energy: -607.268 where: short stacking energy: -250.994 Base-Backbone interact. energy: -0.269 local terms energy: -272.475154 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.050000 Total energy: -800.286089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.286089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.286089 (E_RNA) where: Base-Base interactions energy: -537.285 where: short stacking energy: -246.347 Base-Backbone interact. energy: -1.858 local terms energy: -261.143037 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -751.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.910188 (E_RNA) where: Base-Base interactions energy: -512.849 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.573 local terms energy: -238.487717 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.150000 Total energy: -716.717266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.717266 (E_RNA) where: Base-Base interactions energy: -490.363 where: short stacking energy: -212.484 Base-Backbone interact. energy: -1.187 local terms energy: -225.167820 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -660.561582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.561582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.561582 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -188.919 Base-Backbone interact. energy: 1.339 local terms energy: -229.972324 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.077255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077255 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.691 local terms energy: -214.768160 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.300000 Total energy: -302.644692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.644692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.644692 (E_RNA) where: Base-Base interactions energy: -168.150 where: short stacking energy: -85.197 Base-Backbone interact. energy: -1.157 local terms energy: -133.338144 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -211.374167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374167 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -54.883 Base-Backbone interact. energy: 0.283 local terms energy: -144.360056 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: 4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -915.030068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.030068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.030068 (E_RNA) where: Base-Base interactions energy: -629.664 where: short stacking energy: -274.358 Base-Backbone interact. energy: 3.311 local terms energy: -288.676720 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -885.034895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.034895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.034895 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -263.854 Base-Backbone interact. energy: -1.483 local terms energy: -273.188930 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -87.526 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.000000 Total energy: -815.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.809796 (E_RNA) where: Base-Base interactions energy: -546.565 where: short stacking energy: -235.204 Base-Backbone interact. energy: -0.238 local terms energy: -269.006514 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -823.778687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.778687 (E_RNA) where: Base-Base interactions energy: -568.495 where: short stacking energy: -249.159 Base-Backbone interact. energy: -0.163 local terms energy: -255.121311 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -715.670452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.670452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.670452 (E_RNA) where: Base-Base interactions energy: -473.995 where: short stacking energy: -216.355 Base-Backbone interact. energy: -0.921 local terms energy: -240.755057 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -64.414 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -747.063222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.063222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.063222 (E_RNA) where: Base-Base interactions energy: -518.596 where: short stacking energy: -209.317 Base-Backbone interact. energy: -1.169 local terms energy: -227.298441 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -645.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.412168 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -189.121 Base-Backbone interact. energy: -0.605 local terms energy: -220.093721 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -542.535992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535992 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -143.136 Base-Backbone interact. energy: -0.412 local terms energy: -203.968959 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.300000 Total energy: -304.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.861781 (E_RNA) where: Base-Base interactions energy: -149.799 where: short stacking energy: -82.863 Base-Backbone interact. energy: -1.117 local terms energy: -153.945253 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -201.160700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.160700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.160700 (E_RNA) where: Base-Base interactions energy: -56.934 where: short stacking energy: -56.842 Base-Backbone interact. energy: 2.771 local terms energy: -146.997583 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: 6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -919.515703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.515703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.515703 (E_RNA) where: Base-Base interactions energy: -631.638 where: short stacking energy: -261.125 Base-Backbone interact. energy: -1.061 local terms energy: -286.815818 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 0.950000 Total energy: -881.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.098307 (E_RNA) where: Base-Base interactions energy: -601.019 where: short stacking energy: -255.340 Base-Backbone interact. energy: -2.359 local terms energy: -277.719643 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.000000 Total energy: -803.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.714842 (E_RNA) where: Base-Base interactions energy: -543.515 where: short stacking energy: -229.621 Base-Backbone interact. energy: -0.792 local terms energy: -259.407914 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -828.552764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.552764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.552764 (E_RNA) where: Base-Base interactions energy: -560.320 where: short stacking energy: -236.726 Base-Backbone interact. energy: -1.519 local terms energy: -266.714330 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.100000 Total energy: -738.793982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.793982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.793982 (E_RNA) where: Base-Base interactions energy: -515.301 where: short stacking energy: -214.401 Base-Backbone interact. energy: -0.558 local terms energy: -222.935299 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.150000 Total energy: -747.702780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.702780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.702780 (E_RNA) where: Base-Base interactions energy: -510.794 where: short stacking energy: -215.904 Base-Backbone interact. energy: -0.796 local terms energy: -236.112258 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -642.744512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.744512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.744512 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.139 local terms energy: -240.090646 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -538.895268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895268 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -157.868 Base-Backbone interact. energy: -1.039 local terms energy: -197.705636 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.300000 Total energy: -293.529335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.529335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.529335 (E_RNA) where: Base-Base interactions energy: -141.778 where: short stacking energy: -87.715 Base-Backbone interact. energy: -1.108 local terms energy: -150.642697 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -223.981418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981418 (E_RNA) where: Base-Base interactions energy: -79.139 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.731 local terms energy: -144.111034 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -915.305699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.305699 (E_RNA) where: Base-Base interactions energy: -624.752 where: short stacking energy: -271.294 Base-Backbone interact. energy: -1.691 local terms energy: -288.863169 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -890.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.585055 (E_RNA) where: Base-Base interactions energy: -616.725 where: short stacking energy: -253.262 Base-Backbone interact. energy: -1.406 local terms energy: -272.453958 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -873.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.347744 (E_RNA) where: Base-Base interactions energy: -604.140 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.246 local terms energy: -268.961926 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -783.064221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.064221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.064221 (E_RNA) where: Base-Base interactions energy: -533.240 where: short stacking energy: -232.697 Base-Backbone interact. energy: -0.132 local terms energy: -249.691713 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -737.892124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.892124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.892124 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -201.864 Base-Backbone interact. energy: -1.755 local terms energy: -230.568980 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.150000 Total energy: -706.264470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264470 (E_RNA) where: Base-Base interactions energy: -500.800 where: short stacking energy: -215.464 Base-Backbone interact. energy: -0.501 local terms energy: -204.963528 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -675.224612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.224612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.224612 (E_RNA) where: Base-Base interactions energy: -452.448 where: short stacking energy: -203.438 Base-Backbone interact. energy: 0.174 local terms energy: -222.949867 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -61.685 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -535.422521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422521 (E_RNA) where: Base-Base interactions energy: -352.217 where: short stacking energy: -144.575 Base-Backbone interact. energy: 1.461 local terms energy: -184.666766 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -262.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.412844 (E_RNA) where: Base-Base interactions energy: -120.293 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.073 local terms energy: -142.046693 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -221.734072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.734072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.734072 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -58.945 Base-Backbone interact. energy: 2.018 local terms energy: -156.151131 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -911.092739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.092739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.092739 (E_RNA) where: Base-Base interactions energy: -626.909 where: short stacking energy: -263.661 Base-Backbone interact. energy: -0.210 local terms energy: -283.973537 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -90.447 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -879.978222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.978222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.978222 (E_RNA) where: Base-Base interactions energy: -601.926 where: short stacking energy: -251.214 Base-Backbone interact. energy: -0.814 local terms energy: -277.238310 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -873.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.023239 (E_RNA) where: Base-Base interactions energy: -601.412 where: short stacking energy: -251.545 Base-Backbone interact. energy: -0.102 local terms energy: -271.508929 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.050000 Total energy: -777.609582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.609582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.609582 (E_RNA) where: Base-Base interactions energy: -517.332 where: short stacking energy: -241.873 Base-Backbone interact. energy: 0.125 local terms energy: -260.401796 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -732.119543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.119543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.119543 (E_RNA) where: Base-Base interactions energy: -501.936 where: short stacking energy: -207.108 Base-Backbone interact. energy: 1.622 local terms energy: -231.805504 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.150000 Total energy: -699.597799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.597799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.597799 (E_RNA) where: Base-Base interactions energy: -483.736 where: short stacking energy: -197.439 Base-Backbone interact. energy: -0.556 local terms energy: -215.306222 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -690.461457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.461457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.461457 (E_RNA) where: Base-Base interactions energy: -453.368 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.426 local terms energy: -236.667973 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -583.837601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837601 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -159.982 Base-Backbone interact. energy: 1.930 local terms energy: -197.653579 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.300000 Total energy: -290.090016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.090016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.090016 (E_RNA) where: Base-Base interactions energy: -144.399 where: short stacking energy: -74.811 Base-Backbone interact. energy: 4.247 local terms energy: -149.937968 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: 8.893 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -209.264597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.264597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.264597 (E_RNA) where: Base-Base interactions energy: -76.080 where: short stacking energy: -62.613 Base-Backbone interact. energy: 0.448 local terms energy: -133.632350 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: 6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -908.172532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.172532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.172532 (E_RNA) where: Base-Base interactions energy: -626.648 where: short stacking energy: -269.712 Base-Backbone interact. energy: 1.048 local terms energy: -282.572351 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -873.485061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.485061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.485061 (E_RNA) where: Base-Base interactions energy: -614.324 where: short stacking energy: -266.338 Base-Backbone interact. energy: 3.429 local terms energy: -262.589990 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -874.600267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.600267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.600267 (E_RNA) where: Base-Base interactions energy: -605.152 where: short stacking energy: -258.094 Base-Backbone interact. energy: -0.165 local terms energy: -269.283464 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.050000 Total energy: -789.504448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.504448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.504448 (E_RNA) where: Base-Base interactions energy: -540.154 where: short stacking energy: -225.243 Base-Backbone interact. energy: -0.177 local terms energy: -249.172907 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.100000 Total energy: -736.922048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.922048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.922048 (E_RNA) where: Base-Base interactions energy: -510.100 where: short stacking energy: -218.218 Base-Backbone interact. energy: -0.415 local terms energy: -226.406832 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.150000 Total energy: -733.746815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.746815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.746815 (E_RNA) where: Base-Base interactions energy: -511.720 where: short stacking energy: -214.456 Base-Backbone interact. energy: -1.720 local terms energy: -220.306586 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -664.857405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.857405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.857405 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.481 local terms energy: -229.591976 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -582.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470238 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.676 local terms energy: -194.906549 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -293.494994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494994 (E_RNA) where: Base-Base interactions energy: -168.847 where: short stacking energy: -78.541 Base-Backbone interact. energy: 0.618 local terms energy: -125.266704 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -233.525539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.525539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525539 (E_RNA) where: Base-Base interactions energy: -74.394 where: short stacking energy: -69.183 Base-Backbone interact. energy: 0.617 local terms energy: -159.748833 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -934.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.416839 (E_RNA) where: Base-Base interactions energy: -644.951 where: short stacking energy: -255.427 Base-Backbone interact. energy: -0.865 local terms energy: -288.600896 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -888.782633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.782633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.782633 (E_RNA) where: Base-Base interactions energy: -606.894 where: short stacking energy: -252.384 Base-Backbone interact. energy: -2.125 local terms energy: -279.764541 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -874.052272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.052272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.052272 (E_RNA) where: Base-Base interactions energy: -597.681 where: short stacking energy: -250.884 Base-Backbone interact. energy: -0.694 local terms energy: -275.677363 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.050000 Total energy: -797.996004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.996004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.996004 (E_RNA) where: Base-Base interactions energy: -542.331 where: short stacking energy: -242.128 Base-Backbone interact. energy: -0.464 local terms energy: -255.200418 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -72.668 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -745.006391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.006391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.006391 (E_RNA) where: Base-Base interactions energy: -490.616 where: short stacking energy: -192.760 Base-Backbone interact. energy: -0.336 local terms energy: -254.055177 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -54.457 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -717.297511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.297511 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -194.122 Base-Backbone interact. energy: -1.438 local terms energy: -228.514422 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -47.312 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -670.480343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.480343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.480343 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.072 local terms energy: -217.010685 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -568.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021594 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -184.116 Base-Backbone interact. energy: -0.417 local terms energy: -209.631779 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -327.749373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.749373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.749373 (E_RNA) where: Base-Base interactions energy: -183.093 where: short stacking energy: -106.531 Base-Backbone interact. energy: -1.422 local terms energy: -143.234513 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -210.563746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.563746 (E_RNA) where: Base-Base interactions energy: -71.316 where: short stacking energy: -55.700 Base-Backbone interact. energy: 0.839 local terms energy: -140.086496 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: 9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -922.905611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.905611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.905611 (E_RNA) where: Base-Base interactions energy: -636.096 where: short stacking energy: -275.290 Base-Backbone interact. energy: 0.124 local terms energy: -286.934102 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.950000 Total energy: -898.288705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.288705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.288705 (E_RNA) where: Base-Base interactions energy: -623.858 where: short stacking energy: -258.160 Base-Backbone interact. energy: 2.277 local terms energy: -276.707617 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -874.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.671153 (E_RNA) where: Base-Base interactions energy: -594.376 where: short stacking energy: -256.356 Base-Backbone interact. energy: -0.113 local terms energy: -280.182159 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.050000 Total energy: -800.521398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.521398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.521398 (E_RNA) where: Base-Base interactions energy: -531.741 where: short stacking energy: -250.965 Base-Backbone interact. energy: 0.146 local terms energy: -268.926192 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.100000 Total energy: -737.878312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.878312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.878312 (E_RNA) where: Base-Base interactions energy: -505.449 where: short stacking energy: -203.883 Base-Backbone interact. energy: -0.241 local terms energy: -232.188540 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.150000 Total energy: -715.492773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492773 (E_RNA) where: Base-Base interactions energy: -486.933 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.195 local terms energy: -228.364376 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -668.978428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.978428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.978428 (E_RNA) where: Base-Base interactions energy: -447.674 where: short stacking energy: -200.833 Base-Backbone interact. energy: -0.942 local terms energy: -220.362601 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -56.465 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -510.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439569 (E_RNA) where: Base-Base interactions energy: -318.222 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.737 local terms energy: -191.479864 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.300000 Total energy: -300.874127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.874127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.874127 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -70.630 Base-Backbone interact. energy: -1.716 local terms energy: -149.338433 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -225.680328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680328 (E_RNA) where: Base-Base interactions energy: -83.700 where: short stacking energy: -67.417 Base-Backbone interact. energy: -1.140 local terms energy: -140.839872 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -924.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.515745 (E_RNA) where: Base-Base interactions energy: -643.938 where: short stacking energy: -278.850 Base-Backbone interact. energy: 2.040 local terms energy: -282.618172 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -87.289 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 0.950000 Total energy: -906.036542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.036542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.036542 (E_RNA) where: Base-Base interactions energy: -632.641 where: short stacking energy: -258.833 Base-Backbone interact. energy: -0.529 local terms energy: -272.866029 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -860.012864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.012864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.012864 (E_RNA) where: Base-Base interactions energy: -586.324 where: short stacking energy: -253.350 Base-Backbone interact. energy: -1.068 local terms energy: -272.620385 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -790.426256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.426256 (E_RNA) where: Base-Base interactions energy: -526.423 where: short stacking energy: -222.753 Base-Backbone interact. energy: -1.182 local terms energy: -262.821181 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -728.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.861215 (E_RNA) where: Base-Base interactions energy: -488.489 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.616 local terms energy: -239.756249 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.150000 Total energy: -725.177717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.177717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.177717 (E_RNA) where: Base-Base interactions energy: -497.061 where: short stacking energy: -193.906 Base-Backbone interact. energy: -0.221 local terms energy: -227.895818 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -57.925 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -671.386841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.386841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.386841 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -198.409 Base-Backbone interact. energy: -0.793 local terms energy: -235.438035 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -525.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.924523 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.453 local terms energy: -191.026293 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.300000 Total energy: -313.960107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.960107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.960107 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -93.918 Base-Backbone interact. energy: 0.354 local terms energy: -155.771222 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -214.053439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053439 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.293 local terms energy: -149.891488 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: 1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -933.195257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.195257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.195257 (E_RNA) where: Base-Base interactions energy: -652.586 where: short stacking energy: -282.988 Base-Backbone interact. energy: -0.288 local terms energy: -280.321229 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 0.950000 Total energy: -897.261894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.261894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.261894 (E_RNA) where: Base-Base interactions energy: -617.985 where: short stacking energy: -258.919 Base-Backbone interact. energy: -1.591 local terms energy: -277.686477 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -79.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -864.030675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.030675 (E_RNA) where: Base-Base interactions energy: -595.354 where: short stacking energy: -254.374 Base-Backbone interact. energy: -0.202 local terms energy: -268.474859 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -80.864 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -786.003699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.003699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.003699 (E_RNA) where: Base-Base interactions energy: -526.260 where: short stacking energy: -227.254 Base-Backbone interact. energy: -0.208 local terms energy: -259.536221 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -745.614001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.614001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.614001 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -197.175 Base-Backbone interact. energy: -0.701 local terms energy: -246.684412 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.150000 Total energy: -715.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.964111 (E_RNA) where: Base-Base interactions energy: -473.033 where: short stacking energy: -214.294 Base-Backbone interact. energy: -0.382 local terms energy: -242.548360 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -662.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.704969 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -192.998 Base-Backbone interact. energy: -0.786 local terms energy: -222.675864 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -493.429178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.429178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429178 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.388 local terms energy: -187.885203 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -377.106297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106297 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -121.258 Base-Backbone interact. energy: 5.079 local terms energy: -164.472909 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -219.787793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.787793 (E_RNA) where: Base-Base interactions energy: -96.154 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.424 local terms energy: -123.209358 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: 1.193 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -941.257023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.257023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.257023 (E_RNA) where: Base-Base interactions energy: -664.352 where: short stacking energy: -290.751 Base-Backbone interact. energy: 2.371 local terms energy: -279.275715 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -90.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -905.686491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.686491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.686491 (E_RNA) where: Base-Base interactions energy: -630.389 where: short stacking energy: -253.916 Base-Backbone interact. energy: -1.067 local terms energy: -274.229862 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -84.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -850.039795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.039795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.039795 (E_RNA) where: Base-Base interactions energy: -589.765 where: short stacking energy: -251.163 Base-Backbone interact. energy: -2.109 local terms energy: -258.166526 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -72.630 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -777.739717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.739717 (E_RNA) where: Base-Base interactions energy: -534.622 where: short stacking energy: -227.430 Base-Backbone interact. energy: 2.725 local terms energy: -245.842699 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -733.312571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.312571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.312571 (E_RNA) where: Base-Base interactions energy: -496.436 where: short stacking energy: -219.370 Base-Backbone interact. energy: -0.866 local terms energy: -236.010273 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -61.202 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -720.128299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.128299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.128299 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -216.539 Base-Backbone interact. energy: -0.477 local terms energy: -242.377663 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -65.158 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -648.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.288962 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.822 local terms energy: -212.322876 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -43.064 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -506.648111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.648111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648111 (E_RNA) where: Base-Base interactions energy: -315.206 where: short stacking energy: -153.694 Base-Backbone interact. energy: 2.896 local terms energy: -194.338712 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -364.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504541 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.620 local terms energy: -166.489219 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -221.144323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.144323 (E_RNA) where: Base-Base interactions energy: -79.378 where: short stacking energy: -73.752 Base-Backbone interact. energy: 3.519 local terms energy: -145.285227 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -928.557785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.557785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.557785 (E_RNA) where: Base-Base interactions energy: -654.187 where: short stacking energy: -281.540 Base-Backbone interact. energy: -1.546 local terms energy: -272.823953 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -82.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -867.017866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.017866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.017866 (E_RNA) where: Base-Base interactions energy: -598.405 where: short stacking energy: -243.326 Base-Backbone interact. energy: -1.963 local terms energy: -266.650034 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -79.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -853.688904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.688904 (E_RNA) where: Base-Base interactions energy: -586.964 where: short stacking energy: -250.611 Base-Backbone interact. energy: -0.076 local terms energy: -266.648466 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.050000 Total energy: -797.099945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.099945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.099945 (E_RNA) where: Base-Base interactions energy: -529.509 where: short stacking energy: -234.548 Base-Backbone interact. energy: -0.149 local terms energy: -267.441797 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.100000 Total energy: -770.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.619000 (E_RNA) where: Base-Base interactions energy: -517.954 where: short stacking energy: -237.360 Base-Backbone interact. energy: -0.667 local terms energy: -251.997754 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -735.974527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.974527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.974527 (E_RNA) where: Base-Base interactions energy: -488.903 where: short stacking energy: -204.095 Base-Backbone interact. energy: -1.052 local terms energy: -246.019892 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -63.414 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -662.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.285925 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -175.310 Base-Backbone interact. energy: -1.140 local terms energy: -204.045980 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -438.205954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.205954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205954 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -123.120 Base-Backbone interact. energy: -0.697 local terms energy: -182.908505 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -410.798221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.798221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.798221 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -113.301 Base-Backbone interact. energy: -1.402 local terms energy: -164.365432 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -208.531456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.531456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.531456 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -48.466 Base-Backbone interact. energy: 0.023 local terms energy: -140.399675 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: 9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -929.487027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.487027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.487027 (E_RNA) where: Base-Base interactions energy: -656.428 where: short stacking energy: -289.536 Base-Backbone interact. energy: -0.031 local terms energy: -273.027927 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -85.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -865.965558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.965558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.965558 (E_RNA) where: Base-Base interactions energy: -596.284 where: short stacking energy: -240.601 Base-Backbone interact. energy: -0.018 local terms energy: -269.664170 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -848.477832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.477832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.477832 (E_RNA) where: Base-Base interactions energy: -588.311 where: short stacking energy: -244.163 Base-Backbone interact. energy: -1.160 local terms energy: -259.006856 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -76.117 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: 357 Temperature: 1.050000 Total energy: -823.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.686653 (E_RNA) where: Base-Base interactions energy: -561.937 where: short stacking energy: -240.237 Base-Backbone interact. energy: -0.454 local terms energy: -261.295496 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -766.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.484677 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -241.497 Base-Backbone interact. energy: -0.780 local terms energy: -244.417960 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.150000 Total energy: -753.638093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.638093 (E_RNA) where: Base-Base interactions energy: -529.621 where: short stacking energy: -217.328 Base-Backbone interact. energy: 1.996 local terms energy: -226.012687 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.200000 Total energy: -621.249660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.249660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.249660 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -194.454 Base-Backbone interact. energy: -0.466 local terms energy: -191.689327 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -433.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.737684 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -113.909 Base-Backbone interact. energy: 0.761 local terms energy: -174.835273 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -395.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.916318 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.412 local terms energy: -181.516365 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -215.924310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.924310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.924310 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -63.370 Base-Backbone interact. energy: -0.508 local terms energy: -137.731656 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -923.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.942836 (E_RNA) where: Base-Base interactions energy: -656.645 where: short stacking energy: -281.264 Base-Backbone interact. energy: -0.212 local terms energy: -267.086365 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -85.923 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -897.208114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.208114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.208114 (E_RNA) where: Base-Base interactions energy: -623.623 where: short stacking energy: -269.781 Base-Backbone interact. energy: -0.715 local terms energy: -272.870386 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -844.763325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.763325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.763325 (E_RNA) where: Base-Base interactions energy: -570.113 where: short stacking energy: -252.290 Base-Backbone interact. energy: 0.220 local terms energy: -274.869828 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.050000 Total energy: -844.068897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.068897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.068897 (E_RNA) where: Base-Base interactions energy: -574.731 where: short stacking energy: -241.402 Base-Backbone interact. energy: -1.489 local terms energy: -267.849355 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -741.138438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.138438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.138438 (E_RNA) where: Base-Base interactions energy: -517.492 where: short stacking energy: -219.672 Base-Backbone interact. energy: 0.488 local terms energy: -224.135060 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.150000 Total energy: -738.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.652117 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -218.065 Base-Backbone interact. energy: -0.499 local terms energy: -241.057649 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -594.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417406 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -162.783 Base-Backbone interact. energy: -1.068 local terms energy: -214.818377 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -453.566150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.566150 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.693 local terms energy: -186.679795 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.300000 Total energy: -361.023779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.023779 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.951 local terms energy: -162.626077 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -211.096619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.096619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.096619 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -59.087 Base-Backbone interact. energy: -0.568 local terms energy: -137.590349 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: 11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -926.964533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.964533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.964533 (E_RNA) where: Base-Base interactions energy: -645.714 where: short stacking energy: -270.758 Base-Backbone interact. energy: -0.452 local terms energy: -280.799105 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -888.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.067053 (E_RNA) where: Base-Base interactions energy: -616.253 where: short stacking energy: -264.767 Base-Backbone interact. energy: -0.320 local terms energy: -271.493681 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -855.464911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.464911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.464911 (E_RNA) where: Base-Base interactions energy: -574.001 where: short stacking energy: -261.083 Base-Backbone interact. energy: -0.027 local terms energy: -281.436968 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.050000 Total energy: -756.402350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.402350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.402350 (E_RNA) where: Base-Base interactions energy: -510.546 where: short stacking energy: -220.989 Base-Backbone interact. energy: 0.093 local terms energy: -245.949426 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -819.401083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.401083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.401083 (E_RNA) where: Base-Base interactions energy: -563.609 where: short stacking energy: -243.496 Base-Backbone interact. energy: 0.715 local terms energy: -256.507795 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -76.234 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -749.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.037782 (E_RNA) where: Base-Base interactions energy: -502.140 where: short stacking energy: -230.585 Base-Backbone interact. energy: -1.086 local terms energy: -245.811578 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -613.519498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.519498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.519498 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -172.584 Base-Backbone interact. energy: 0.006 local terms energy: -206.038311 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -474.993296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993296 (E_RNA) where: Base-Base interactions energy: -292.932 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.580 local terms energy: -181.481307 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.300000 Total energy: -372.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.776820 (E_RNA) where: Base-Base interactions energy: -208.601 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.373 local terms energy: -163.802050 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -217.922618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922618 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -66.515 Base-Backbone interact. energy: 0.203 local terms energy: -130.847218 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -896.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.717093 (E_RNA) where: Base-Base interactions energy: -620.771 where: short stacking energy: -269.781 Base-Backbone interact. energy: -0.357 local terms energy: -275.588634 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -86.685 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -905.948422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.948422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.948422 (E_RNA) where: Base-Base interactions energy: -640.533 where: short stacking energy: -264.392 Base-Backbone interact. energy: 0.200 local terms energy: -265.615225 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -81.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -831.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.768995 (E_RNA) where: Base-Base interactions energy: -580.653 where: short stacking energy: -251.272 Base-Backbone interact. energy: -0.089 local terms energy: -251.027422 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -770.752485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.752485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.752485 (E_RNA) where: Base-Base interactions energy: -533.867 where: short stacking energy: -216.429 Base-Backbone interact. energy: -1.330 local terms energy: -235.555155 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -58.485 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -760.891942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.891942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.891942 (E_RNA) where: Base-Base interactions energy: -518.721 where: short stacking energy: -223.214 Base-Backbone interact. energy: -0.452 local terms energy: -241.718931 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -784.558617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.558617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.558617 (E_RNA) where: Base-Base interactions energy: -536.237 where: short stacking energy: -198.611 Base-Backbone interact. energy: -1.552 local terms energy: -246.768925 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.200000 Total energy: -598.367816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367816 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -176.697 Base-Backbone interact. energy: -2.477 local terms energy: -199.658411 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -437.684098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.684098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.684098 (E_RNA) where: Base-Base interactions energy: -254.121 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.742 local terms energy: -182.820382 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -384.878776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.878776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.878776 (E_RNA) where: Base-Base interactions energy: -209.909 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.853 local terms energy: -174.116224 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -232.802830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802830 (E_RNA) where: Base-Base interactions energy: -74.899 where: short stacking energy: -70.602 Base-Backbone interact. energy: -1.402 local terms energy: -156.502659 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -897.011484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.011484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.011484 (E_RNA) where: Base-Base interactions energy: -614.361 where: short stacking energy: -282.309 Base-Backbone interact. energy: -0.241 local terms energy: -282.408874 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -87.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -895.276931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.276931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.276931 (E_RNA) where: Base-Base interactions energy: -631.993 where: short stacking energy: -255.703 Base-Backbone interact. energy: -0.412 local terms energy: -262.872387 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -841.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.732277 (E_RNA) where: Base-Base interactions energy: -581.781 where: short stacking energy: -250.729 Base-Backbone interact. energy: -0.228 local terms energy: -259.723831 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.050000 Total energy: -782.259805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.259805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.259805 (E_RNA) where: Base-Base interactions energy: -533.314 where: short stacking energy: -226.862 Base-Backbone interact. energy: 0.467 local terms energy: -249.412688 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -755.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.955443 (E_RNA) where: Base-Base interactions energy: -515.002 where: short stacking energy: -217.325 Base-Backbone interact. energy: -1.019 local terms energy: -239.934842 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -806.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.836154 (E_RNA) where: Base-Base interactions energy: -551.392 where: short stacking energy: -235.164 Base-Backbone interact. energy: -0.416 local terms energy: -255.028069 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.200000 Total energy: -657.374665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.374665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.374665 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.338 local terms energy: -234.838934 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -415.198592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.198592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.198592 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.889 local terms energy: -171.087936 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -392.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.529799 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -122.448 Base-Backbone interact. energy: 0.235 local terms energy: -159.205603 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -30.608 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -217.445073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445073 (E_RNA) where: Base-Base interactions energy: -80.094 where: short stacking energy: -51.430 Base-Backbone interact. energy: -0.898 local terms energy: -136.453883 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: 9.125 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -896.010194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.010194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.010194 (E_RNA) where: Base-Base interactions energy: -605.575 where: short stacking energy: -259.786 Base-Backbone interact. energy: -0.274 local terms energy: -290.161305 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -84.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -923.153218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.153218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.153218 (E_RNA) where: Base-Base interactions energy: -643.800 where: short stacking energy: -262.854 Base-Backbone interact. energy: -1.157 local terms energy: -278.196939 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -840.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.173501 (E_RNA) where: Base-Base interactions energy: -582.917 where: short stacking energy: -243.690 Base-Backbone interact. energy: -0.765 local terms energy: -256.492335 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.050000 Total energy: -803.728605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.728605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.728605 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -237.513 Base-Backbone interact. energy: -0.722 local terms energy: -265.923332 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -752.893752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.893752 (E_RNA) where: Base-Base interactions energy: -517.062 where: short stacking energy: -217.589 Base-Backbone interact. energy: -0.480 local terms energy: -235.351497 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -762.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.297045 (E_RNA) where: Base-Base interactions energy: -527.665 where: short stacking energy: -213.656 Base-Backbone interact. energy: -0.863 local terms energy: -233.769076 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -646.318300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.318300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.318300 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -183.095 Base-Backbone interact. energy: -1.531 local terms energy: -201.959387 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.250000 Total energy: -474.884333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884333 (E_RNA) where: Base-Base interactions energy: -274.475 where: short stacking energy: -137.317 Base-Backbone interact. energy: -2.118 local terms energy: -198.290964 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -414.991584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.991584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.991584 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -116.532 Base-Backbone interact. energy: 0.672 local terms energy: -181.258023 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -233.915003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.915003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.915003 (E_RNA) where: Base-Base interactions energy: -84.703 where: short stacking energy: -64.158 Base-Backbone interact. energy: -1.843 local terms energy: -147.369089 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -888.690556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.690556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.690556 (E_RNA) where: Base-Base interactions energy: -605.888 where: short stacking energy: -274.221 Base-Backbone interact. energy: -0.496 local terms energy: -282.306565 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -84.817 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -903.766651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.766651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.766651 (E_RNA) where: Base-Base interactions energy: -630.186 where: short stacking energy: -267.989 Base-Backbone interact. energy: -1.062 local terms energy: -272.518361 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -81.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -831.619781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.619781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.619781 (E_RNA) where: Base-Base interactions energy: -573.075 where: short stacking energy: -238.794 Base-Backbone interact. energy: -0.366 local terms energy: -258.177867 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -75.949 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -755.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.544639 (E_RNA) where: Base-Base interactions energy: -511.057 where: short stacking energy: -210.914 Base-Backbone interact. energy: -0.136 local terms energy: -244.351729 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -770.521848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.521848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.521848 (E_RNA) where: Base-Base interactions energy: -533.173 where: short stacking energy: -225.349 Base-Backbone interact. energy: -0.213 local terms energy: -237.136456 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -754.395541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.395541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.395541 (E_RNA) where: Base-Base interactions energy: -523.713 where: short stacking energy: -206.702 Base-Backbone interact. energy: -0.113 local terms energy: -230.570140 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.200000 Total energy: -615.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.427600 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -170.104 Base-Backbone interact. energy: 0.950 local terms energy: -198.574667 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -415.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.613696 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -107.390 Base-Backbone interact. energy: 0.971 local terms energy: -184.451261 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.300000 Total energy: -414.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.836778 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -122.201 Base-Backbone interact. energy: 0.949 local terms energy: -150.302719 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -206.197358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.197358 (E_RNA) where: Base-Base interactions energy: -56.760 where: short stacking energy: -51.730 Base-Backbone interact. energy: 0.560 local terms energy: -149.997297 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -4.157 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -923.645953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.645953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.645953 (E_RNA) where: Base-Base interactions energy: -632.528 where: short stacking energy: -277.763 Base-Backbone interact. energy: -0.245 local terms energy: -290.873418 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -85.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -870.633396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.633396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.633396 (E_RNA) where: Base-Base interactions energy: -589.733 where: short stacking energy: -263.852 Base-Backbone interact. energy: -1.007 local terms energy: -279.893383 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -840.757023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.757023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.757023 (E_RNA) where: Base-Base interactions energy: -579.855 where: short stacking energy: -242.416 Base-Backbone interact. energy: -1.038 local terms energy: -259.863418 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -748.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.748835 (E_RNA) where: Base-Base interactions energy: -518.526 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.308 local terms energy: -229.914822 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -53.544 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -785.624019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.624019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.624019 (E_RNA) where: Base-Base interactions energy: -552.336 where: short stacking energy: -226.255 Base-Backbone interact. energy: 1.386 local terms energy: -234.674540 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -749.775119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.775119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.775119 (E_RNA) where: Base-Base interactions energy: -513.058 where: short stacking energy: -214.396 Base-Backbone interact. energy: -0.610 local terms energy: -236.106376 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.200000 Total energy: -596.126920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126920 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -170.132 Base-Backbone interact. energy: 1.109 local terms energy: -199.544483 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -460.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936353 (E_RNA) where: Base-Base interactions energy: -284.804 where: short stacking energy: -125.278 Base-Backbone interact. energy: -1.593 local terms energy: -174.539355 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -435.085957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.085957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.085957 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.341 local terms energy: -167.366501 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -233.529250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.529250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.529250 (E_RNA) where: Base-Base interactions energy: -88.904 where: short stacking energy: -72.711 Base-Backbone interact. energy: -1.868 local terms energy: -142.756922 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -899.439674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.439674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.439674 (E_RNA) where: Base-Base interactions energy: -608.554 where: short stacking energy: -260.344 Base-Backbone interact. energy: -0.986 local terms energy: -289.900328 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -83.014 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -882.062357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.062357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.062357 (E_RNA) where: Base-Base interactions energy: -603.563 where: short stacking energy: -255.496 Base-Backbone interact. energy: -0.238 local terms energy: -278.261508 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -841.314972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.314972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.314972 (E_RNA) where: Base-Base interactions energy: -586.549 where: short stacking energy: -243.459 Base-Backbone interact. energy: -0.342 local terms energy: -254.423881 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.050000 Total energy: -816.806007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.806007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.806007 (E_RNA) where: Base-Base interactions energy: -565.287 where: short stacking energy: -242.460 Base-Backbone interact. energy: 1.740 local terms energy: -253.258728 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -737.630049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.630049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.630049 (E_RNA) where: Base-Base interactions energy: -501.267 where: short stacking energy: -221.750 Base-Backbone interact. energy: -0.680 local terms energy: -235.682778 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.150000 Total energy: -746.707363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.707363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.707363 (E_RNA) where: Base-Base interactions energy: -494.873 where: short stacking energy: -224.352 Base-Backbone interact. energy: -0.556 local terms energy: -251.277739 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.200000 Total energy: -597.006530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.006530 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -183.647 Base-Backbone interact. energy: -0.408 local terms energy: -195.470279 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.250000 Total energy: -472.187612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.187612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187612 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.269 local terms energy: -205.762488 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -407.359288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.359288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.359288 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.711 local terms energy: -147.982349 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -22.630 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -206.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.828156 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -58.656 Base-Backbone interact. energy: 0.282 local terms energy: -122.850074 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: 11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -926.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.012848 (E_RNA) where: Base-Base interactions energy: -642.101 where: short stacking energy: -272.795 Base-Backbone interact. energy: -0.731 local terms energy: -283.180906 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -885.204113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.204113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.204113 (E_RNA) where: Base-Base interactions energy: -611.764 where: short stacking energy: -265.016 Base-Backbone interact. energy: -0.295 local terms energy: -273.145563 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -84.149 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -851.554068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.554068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.554068 (E_RNA) where: Base-Base interactions energy: -577.643 where: short stacking energy: -241.696 Base-Backbone interact. energy: -0.463 local terms energy: -273.447677 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.050000 Total energy: -827.131625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.131625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.131625 (E_RNA) where: Base-Base interactions energy: -567.422 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.869 local terms energy: -258.840378 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -766.323885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.323885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.323885 (E_RNA) where: Base-Base interactions energy: -537.481 where: short stacking energy: -246.198 Base-Backbone interact. energy: 0.580 local terms energy: -229.422572 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -78.063 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -722.753787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.753787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.753787 (E_RNA) where: Base-Base interactions energy: -494.333 where: short stacking energy: -203.904 Base-Backbone interact. energy: -1.347 local terms energy: -227.074376 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.200000 Total energy: -603.744255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744255 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -179.712 Base-Backbone interact. energy: 1.817 local terms energy: -209.442918 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -413.734991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.734991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734991 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.502 local terms energy: -185.186838 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -18.106 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -411.414668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.414668 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -121.193 Base-Backbone interact. energy: 3.481 local terms energy: -167.959416 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -214.798892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.798892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798892 (E_RNA) where: Base-Base interactions energy: -74.507 where: short stacking energy: -60.315 Base-Backbone interact. energy: 0.997 local terms energy: -141.288701 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: 8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -906.785085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.785085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.785085 (E_RNA) where: Base-Base interactions energy: -626.119 where: short stacking energy: -274.140 Base-Backbone interact. energy: -0.499 local terms energy: -280.166576 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -84.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -878.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.695580 (E_RNA) where: Base-Base interactions energy: -616.788 where: short stacking energy: -243.315 Base-Backbone interact. energy: -0.373 local terms energy: -261.534341 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.000000 Total energy: -841.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.016631 (E_RNA) where: Base-Base interactions energy: -576.126 where: short stacking energy: -237.591 Base-Backbone interact. energy: 0.534 local terms energy: -265.425260 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -824.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.868919 (E_RNA) where: Base-Base interactions energy: -579.048 where: short stacking energy: -250.043 Base-Backbone interact. energy: -0.086 local terms energy: -245.735062 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -772.568525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.568525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.568525 (E_RNA) where: Base-Base interactions energy: -515.719 where: short stacking energy: -220.391 Base-Backbone interact. energy: 0.361 local terms energy: -257.210863 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.150000 Total energy: -732.940475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.940475 (E_RNA) where: Base-Base interactions energy: -493.657 where: short stacking energy: -215.672 Base-Backbone interact. energy: -0.846 local terms energy: -238.437330 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -590.879288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879288 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -158.272 Base-Backbone interact. energy: 1.408 local terms energy: -202.334422 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -454.699910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.699910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.699910 (E_RNA) where: Base-Base interactions energy: -290.184 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.568 local terms energy: -163.948419 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.300000 Total energy: -370.722548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.722548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.722548 (E_RNA) where: Base-Base interactions energy: -214.001 where: short stacking energy: -106.567 Base-Backbone interact. energy: 1.626 local terms energy: -158.347917 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -215.883947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883947 (E_RNA) where: Base-Base interactions energy: -73.756 where: short stacking energy: -58.317 Base-Backbone interact. energy: 0.125 local terms energy: -142.253685 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -913.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.116998 (E_RNA) where: Base-Base interactions energy: -630.965 where: short stacking energy: -264.763 Base-Backbone interact. energy: -0.755 local terms energy: -281.397129 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -875.156752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.156752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.156752 (E_RNA) where: Base-Base interactions energy: -594.483 where: short stacking energy: -255.986 Base-Backbone interact. energy: -1.317 local terms energy: -279.356412 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.000000 Total energy: -840.658306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.658306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.658306 (E_RNA) where: Base-Base interactions energy: -570.727 where: short stacking energy: -244.029 Base-Backbone interact. energy: -1.149 local terms energy: -268.782354 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.050000 Total energy: -804.508343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.508343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.508343 (E_RNA) where: Base-Base interactions energy: -561.520 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.320 local terms energy: -242.668710 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -770.187937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.187937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.187937 (E_RNA) where: Base-Base interactions energy: -517.186 where: short stacking energy: -220.906 Base-Backbone interact. energy: -0.529 local terms energy: -252.472687 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -74.721 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -689.749478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.749478 (E_RNA) where: Base-Base interactions energy: -459.304 where: short stacking energy: -185.041 Base-Backbone interact. energy: -0.297 local terms energy: -230.148837 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.200000 Total energy: -566.437890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437890 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.704 local terms energy: -189.613052 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -468.225367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.225367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225367 (E_RNA) where: Base-Base interactions energy: -293.591 where: short stacking energy: -136.030 Base-Backbone interact. energy: -0.265 local terms energy: -174.369359 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.300000 Total energy: -391.942380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.942380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.942380 (E_RNA) where: Base-Base interactions energy: -225.417 where: short stacking energy: -98.364 Base-Backbone interact. energy: 2.185 local terms energy: -168.710518 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -213.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.045720 (E_RNA) where: Base-Base interactions energy: -74.596 where: short stacking energy: -53.398 Base-Backbone interact. energy: -2.922 local terms energy: -135.527484 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: 6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -928.166164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.166164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.166164 (E_RNA) where: Base-Base interactions energy: -640.752 where: short stacking energy: -280.305 Base-Backbone interact. energy: -1.522 local terms energy: -285.891896 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -85.669 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 0.950000 Total energy: -864.388485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.388485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.388485 (E_RNA) where: Base-Base interactions energy: -599.371 where: short stacking energy: -266.457 Base-Backbone interact. energy: -0.918 local terms energy: -264.099411 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -878.195566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.195566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.195566 (E_RNA) where: Base-Base interactions energy: -613.810 where: short stacking energy: -257.599 Base-Backbone interact. energy: 0.153 local terms energy: -264.538802 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -834.709915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.709915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.709915 (E_RNA) where: Base-Base interactions energy: -578.606 where: short stacking energy: -253.848 Base-Backbone interact. energy: -1.167 local terms energy: -254.936091 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -776.095955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.095955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.095955 (E_RNA) where: Base-Base interactions energy: -530.599 where: short stacking energy: -230.054 Base-Backbone interact. energy: -0.278 local terms energy: -245.218868 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -605.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070266 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.804 local terms energy: -223.304940 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.200000 Total energy: -685.678529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.678529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.678529 (E_RNA) where: Base-Base interactions energy: -476.003 where: short stacking energy: -202.295 Base-Backbone interact. energy: 0.242 local terms energy: -209.916861 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -457.438427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.438427 (E_RNA) where: Base-Base interactions energy: -269.058 where: short stacking energy: -128.935 Base-Backbone interact. energy: 0.772 local terms energy: -189.152634 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.300000 Total energy: -419.400899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.400899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.400899 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -127.186 Base-Backbone interact. energy: 2.238 local terms energy: -177.277538 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -226.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010977 (E_RNA) where: Base-Base interactions energy: -80.729 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.787 local terms energy: -144.494882 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -931.286323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.286323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.286323 (E_RNA) where: Base-Base interactions energy: -640.425 where: short stacking energy: -265.930 Base-Backbone interact. energy: -0.738 local terms energy: -290.123173 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -82.481 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 0.950000 Total energy: -847.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.573967 (E_RNA) where: Base-Base interactions energy: -560.559 where: short stacking energy: -238.722 Base-Backbone interact. energy: 0.196 local terms energy: -287.211069 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -82.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -875.238697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.238697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.238697 (E_RNA) where: Base-Base interactions energy: -601.171 where: short stacking energy: -249.900 Base-Backbone interact. energy: -0.727 local terms energy: -273.340191 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.050000 Total energy: -817.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.906677 (E_RNA) where: Base-Base interactions energy: -576.450 where: short stacking energy: -238.596 Base-Backbone interact. energy: -0.686 local terms energy: -240.769932 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -783.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.821632 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -216.867 Base-Backbone interact. energy: -0.505 local terms energy: -243.553249 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -61.234 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -607.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015520 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -168.203 Base-Backbone interact. energy: -1.131 local terms energy: -195.391461 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.200000 Total energy: -683.910027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.910027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.910027 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -186.142 Base-Backbone interact. energy: -0.340 local terms energy: -211.981732 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -466.079011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.079011 (E_RNA) where: Base-Base interactions energy: -270.711 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.425 local terms energy: -194.942700 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.300000 Total energy: -372.667589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667589 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.085 local terms energy: -159.079527 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -231.412859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412859 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.413 local terms energy: -136.440083 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -2.193 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -897.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.400294 (E_RNA) where: Base-Base interactions energy: -617.724 where: short stacking energy: -253.568 Base-Backbone interact. energy: 1.039 local terms energy: -280.715457 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -891.015907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.015907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.015907 (E_RNA) where: Base-Base interactions energy: -611.659 where: short stacking energy: -254.878 Base-Backbone interact. energy: -1.040 local terms energy: -278.317384 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -89.318 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.000000 Total energy: -849.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.755663 (E_RNA) where: Base-Base interactions energy: -580.197 where: short stacking energy: -240.289 Base-Backbone interact. energy: -1.009 local terms energy: -268.549774 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.050000 Total energy: -819.745599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.745599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.745599 (E_RNA) where: Base-Base interactions energy: -564.276 where: short stacking energy: -230.193 Base-Backbone interact. energy: -1.322 local terms energy: -254.147858 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -755.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.638066 (E_RNA) where: Base-Base interactions energy: -525.882 where: short stacking energy: -218.013 Base-Backbone interact. energy: -0.835 local terms energy: -228.921044 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -668.671839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.671839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.671839 (E_RNA) where: Base-Base interactions energy: -461.019 where: short stacking energy: -190.766 Base-Backbone interact. energy: 0.078 local terms energy: -207.730105 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -41.367 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -590.520614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520614 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -174.038 Base-Backbone interact. energy: 0.076 local terms energy: -188.109744 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -450.757978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.757978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757978 (E_RNA) where: Base-Base interactions energy: -269.688 where: short stacking energy: -126.028 Base-Backbone interact. energy: 0.150 local terms energy: -181.220822 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.300000 Total energy: -347.696420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.696420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696420 (E_RNA) where: Base-Base interactions energy: -173.467 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.164 local terms energy: -174.065559 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -223.215767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.215767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.215767 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -68.500 Base-Backbone interact. energy: 0.038 local terms energy: -154.117132 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -927.069327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.069327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.069327 (E_RNA) where: Base-Base interactions energy: -646.914 where: short stacking energy: -265.694 Base-Backbone interact. energy: -0.687 local terms energy: -279.468992 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -81.193 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -881.513850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.513850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.513850 (E_RNA) where: Base-Base interactions energy: -597.121 where: short stacking energy: -268.687 Base-Backbone interact. energy: -0.907 local terms energy: -283.486361 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.000000 Total energy: -849.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.935598 (E_RNA) where: Base-Base interactions energy: -582.949 where: short stacking energy: -260.298 Base-Backbone interact. energy: 0.273 local terms energy: -267.259065 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -80.356 Dist. restrs. and SS energy: 0.000 (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: -834.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.139222 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -251.989 Base-Backbone interact. energy: -0.614 local terms energy: -274.136503 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -785.215781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.215781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.215781 (E_RNA) where: Base-Base interactions energy: -532.331 where: short stacking energy: -231.045 Base-Backbone interact. energy: -0.363 local terms energy: -252.521603 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.150000 Total energy: -652.697779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.697779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.697779 (E_RNA) where: Base-Base interactions energy: -456.356 where: short stacking energy: -186.854 Base-Backbone interact. energy: -1.945 local terms energy: -194.396351 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.200000 Total energy: -541.389770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389770 (E_RNA) where: Base-Base interactions energy: -362.804 where: short stacking energy: -148.768 Base-Backbone interact. energy: -1.263 local terms energy: -177.323211 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -437.588977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.588977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588977 (E_RNA) where: Base-Base interactions energy: -249.500 where: short stacking energy: -111.714 Base-Backbone interact. energy: 0.683 local terms energy: -188.772172 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -307.766142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.766142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.766142 (E_RNA) where: Base-Base interactions energy: -172.547 where: short stacking energy: -88.772 Base-Backbone interact. energy: 0.190 local terms energy: -135.409171 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: 8.062 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -208.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585672 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -55.746 Base-Backbone interact. energy: -1.508 local terms energy: -149.955405 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -918.223766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.223766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.223766 (E_RNA) where: Base-Base interactions energy: -632.034 where: short stacking energy: -260.182 Base-Backbone interact. energy: -1.088 local terms energy: -285.102345 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -884.524296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.524296 (E_RNA) where: Base-Base interactions energy: -607.148 where: short stacking energy: -269.731 Base-Backbone interact. energy: -1.097 local terms energy: -276.279947 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -86.666 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -852.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.752170 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -226.681 Base-Backbone interact. energy: -2.367 local terms energy: -276.301851 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.050000 Total energy: -786.176229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.176229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.176229 (E_RNA) where: Base-Base interactions energy: -523.628 where: short stacking energy: -223.674 Base-Backbone interact. energy: -0.564 local terms energy: -261.983951 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.100000 Total energy: -765.273755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.273755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.273755 (E_RNA) where: Base-Base interactions energy: -530.970 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.228 local terms energy: -234.075740 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.150000 Total energy: -675.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.077922 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -180.295 Base-Backbone interact. energy: 0.887 local terms energy: -213.432823 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.200000 Total energy: -628.574329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.574329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574329 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -182.683 Base-Backbone interact. energy: 6.375 local terms energy: -202.747631 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -485.275451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.275451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275451 (E_RNA) where: Base-Base interactions energy: -307.106 where: short stacking energy: -141.570 Base-Backbone interact. energy: -1.509 local terms energy: -176.660241 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -321.767901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.767901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767901 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -84.920 Base-Backbone interact. energy: 1.159 local terms energy: -160.501071 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -212.444726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.444726 (E_RNA) where: Base-Base interactions energy: -79.441 where: short stacking energy: -73.283 Base-Backbone interact. energy: 0.421 local terms energy: -133.424722 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -908.086840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.086840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.086840 (E_RNA) where: Base-Base interactions energy: -640.131 where: short stacking energy: -264.590 Base-Backbone interact. energy: -1.103 local terms energy: -266.852417 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -896.557947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.557947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.557947 (E_RNA) where: Base-Base interactions energy: -620.327 where: short stacking energy: -267.712 Base-Backbone interact. energy: -0.593 local terms energy: -275.638653 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -80.737 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.000000 Total energy: -799.892030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.892030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.892030 (E_RNA) where: Base-Base interactions energy: -544.032 where: short stacking energy: -241.746 Base-Backbone interact. energy: 0.616 local terms energy: -256.476624 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -829.751455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.751455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.751455 (E_RNA) where: Base-Base interactions energy: -573.849 where: short stacking energy: -227.455 Base-Backbone interact. energy: 0.208 local terms energy: -256.110808 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.100000 Total energy: -766.048428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.048428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.048428 (E_RNA) where: Base-Base interactions energy: -518.218 where: short stacking energy: -219.490 Base-Backbone interact. energy: -0.541 local terms energy: -247.289489 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.150000 Total energy: -697.664719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.664719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.664719 (E_RNA) where: Base-Base interactions energy: -488.863 where: short stacking energy: -193.416 Base-Backbone interact. energy: -1.355 local terms energy: -207.446706 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.200000 Total energy: -644.346169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.346169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.346169 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -189.376 Base-Backbone interact. energy: -1.253 local terms energy: -210.845347 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -443.976480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976480 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.874 local terms energy: -178.910746 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.300000 Total energy: -227.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.389995 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -61.170 Base-Backbone interact. energy: 0.542 local terms energy: -162.385490 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -324.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.721692 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.548 local terms energy: -161.581979 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -923.558895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.558895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.558895 (E_RNA) where: Base-Base interactions energy: -623.670 where: short stacking energy: -272.634 Base-Backbone interact. energy: 0.183 local terms energy: -300.071389 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -884.801509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.801509 (E_RNA) where: Base-Base interactions energy: -615.763 where: short stacking energy: -251.682 Base-Backbone interact. energy: -0.197 local terms energy: -268.840822 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.000000 Total energy: -826.952245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.952245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.952245 (E_RNA) where: Base-Base interactions energy: -553.642 where: short stacking energy: -256.151 Base-Backbone interact. energy: -0.306 local terms energy: -273.004810 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.050000 Total energy: -825.107251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.107251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.107251 (E_RNA) where: Base-Base interactions energy: -571.395 where: short stacking energy: -245.681 Base-Backbone interact. energy: -0.636 local terms energy: -253.076431 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.100000 Total energy: -771.346940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.346940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.346940 (E_RNA) where: Base-Base interactions energy: -547.837 where: short stacking energy: -232.741 Base-Backbone interact. energy: 0.099 local terms energy: -223.608857 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.150000 Total energy: -697.963699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.963699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.963699 (E_RNA) where: Base-Base interactions energy: -473.298 where: short stacking energy: -196.379 Base-Backbone interact. energy: -1.246 local terms energy: -223.419286 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.200000 Total energy: -570.692143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692143 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.218 local terms energy: -202.556415 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -440.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369997 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -132.603 Base-Backbone interact. energy: 0.297 local terms energy: -169.864545 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.300000 Total energy: -233.341666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.341666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.341666 (E_RNA) where: Base-Base interactions energy: -84.111 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.640 local terms energy: -148.590759 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -315.804172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.804172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.804172 (E_RNA) where: Base-Base interactions energy: -168.574 where: short stacking energy: -104.164 Base-Backbone interact. energy: 1.295 local terms energy: -148.525499 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -914.955771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.955771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.955771 (E_RNA) where: Base-Base interactions energy: -629.094 where: short stacking energy: -264.938 Base-Backbone interact. energy: 1.185 local terms energy: -287.046236 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -82.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -880.268140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.268140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.268140 (E_RNA) where: Base-Base interactions energy: -602.117 where: short stacking energy: -258.779 Base-Backbone interact. energy: -0.281 local terms energy: -277.869469 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -87.258 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -813.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.327661 (E_RNA) where: Base-Base interactions energy: -550.426 where: short stacking energy: -248.830 Base-Backbone interact. energy: -0.411 local terms energy: -262.490266 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -821.941349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.941349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.941349 (E_RNA) where: Base-Base interactions energy: -571.740 where: short stacking energy: -235.348 Base-Backbone interact. energy: -1.046 local terms energy: -249.155179 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -717.750842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.750842 (E_RNA) where: Base-Base interactions energy: -490.704 where: short stacking energy: -195.997 Base-Backbone interact. energy: -0.742 local terms energy: -226.305120 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -55.923 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -790.933023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.933023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.933023 (E_RNA) where: Base-Base interactions energy: -532.335 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.830 local terms energy: -257.768287 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -78.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -581.868248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868248 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.164 local terms energy: -195.719324 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -434.628891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.628891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.628891 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.468 local terms energy: -191.835271 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.300000 Total energy: -336.390839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.390839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.390839 (E_RNA) where: Base-Base interactions energy: -184.433 where: short stacking energy: -92.906 Base-Backbone interact. energy: 0.677 local terms energy: -152.635613 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -210.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.631125 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -41.526 Base-Backbone interact. energy: -1.042 local terms energy: -149.800884 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -912.228761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.228761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.228761 (E_RNA) where: Base-Base interactions energy: -636.819 where: short stacking energy: -264.206 Base-Backbone interact. energy: -1.755 local terms energy: -273.654764 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -84.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -903.415051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.415051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.415051 (E_RNA) where: Base-Base interactions energy: -621.691 where: short stacking energy: -266.100 Base-Backbone interact. energy: -0.370 local terms energy: -281.354021 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -85.348 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -808.193639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.193639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.193639 (E_RNA) where: Base-Base interactions energy: -543.876 where: short stacking energy: -249.047 Base-Backbone interact. energy: -0.271 local terms energy: -264.047017 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.050000 Total energy: -835.453525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.453525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.453525 (E_RNA) where: Base-Base interactions energy: -577.101 where: short stacking energy: -250.705 Base-Backbone interact. energy: -1.274 local terms energy: -257.078339 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -79.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -740.965845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.965845 (E_RNA) where: Base-Base interactions energy: -497.165 where: short stacking energy: -217.317 Base-Backbone interact. energy: -0.987 local terms energy: -242.814392 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -751.846585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.846585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.846585 (E_RNA) where: Base-Base interactions energy: -512.496 where: short stacking energy: -212.819 Base-Backbone interact. energy: -0.388 local terms energy: -238.963320 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.200000 Total energy: -594.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044710 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -180.261 Base-Backbone interact. energy: -0.829 local terms energy: -190.257150 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -434.469514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.469514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.469514 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -133.464 Base-Backbone interact. energy: 0.264 local terms energy: -184.501057 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.300000 Total energy: -372.551445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551445 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -99.636 Base-Backbone interact. energy: 1.672 local terms energy: -159.997859 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -216.443516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443516 (E_RNA) where: Base-Base interactions energy: -91.237 where: short stacking energy: -60.028 Base-Backbone interact. energy: -0.318 local terms energy: -124.888931 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: 6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -926.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.976676 (E_RNA) where: Base-Base interactions energy: -635.893 where: short stacking energy: -255.792 Base-Backbone interact. energy: -0.466 local terms energy: -290.617242 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -81.608 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -907.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.314940 (E_RNA) where: Base-Base interactions energy: -625.688 where: short stacking energy: -269.145 Base-Backbone interact. energy: -0.626 local terms energy: -281.001158 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -85.966 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -842.023315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.023315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.023315 (E_RNA) where: Base-Base interactions energy: -582.666 where: short stacking energy: -253.405 Base-Backbone interact. energy: 4.988 local terms energy: -264.344638 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -82.246 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -796.902682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.902682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.902682 (E_RNA) where: Base-Base interactions energy: -557.978 where: short stacking energy: -248.297 Base-Backbone interact. energy: -0.706 local terms energy: -238.218554 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -68.579 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: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -787.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.897623 (E_RNA) where: Base-Base interactions energy: -534.246 where: short stacking energy: -228.455 Base-Backbone interact. energy: -0.582 local terms energy: -253.069349 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -72.544 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -708.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.582111 (E_RNA) where: Base-Base interactions energy: -486.480 where: short stacking energy: -214.998 Base-Backbone interact. energy: -3.052 local terms energy: -219.049702 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.058665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058665 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -167.731 Base-Backbone interact. energy: 0.793 local terms energy: -185.374836 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -442.330444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.330444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.330444 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -139.249 Base-Backbone interact. energy: 0.231 local terms energy: -185.143238 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -389.661519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.661519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.661519 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -110.924 Base-Backbone interact. energy: -1.256 local terms energy: -156.722738 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -211.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.315125 (E_RNA) where: Base-Base interactions energy: -50.446 where: short stacking energy: -51.244 Base-Backbone interact. energy: -0.934 local terms energy: -159.934954 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -913.873381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.873381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.873381 (E_RNA) where: Base-Base interactions energy: -632.616 where: short stacking energy: -263.574 Base-Backbone interact. energy: -0.930 local terms energy: -280.327608 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -888.233178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.233178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.233178 (E_RNA) where: Base-Base interactions energy: -612.727 where: short stacking energy: -253.343 Base-Backbone interact. energy: -0.267 local terms energy: -275.238820 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.000000 Total energy: -829.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.249002 (E_RNA) where: Base-Base interactions energy: -564.509 where: short stacking energy: -245.584 Base-Backbone interact. energy: 1.189 local terms energy: -265.928974 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.050000 Total energy: -840.849392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.849392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.849392 (E_RNA) where: Base-Base interactions energy: -569.153 where: short stacking energy: -229.961 Base-Backbone interact. energy: -1.278 local terms energy: -270.418767 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -75.685 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -773.355895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.355895 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -228.668 Base-Backbone interact. energy: -1.059 local terms energy: -241.720582 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -713.997810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.997810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.997810 (E_RNA) where: Base-Base interactions energy: -487.553 where: short stacking energy: -206.673 Base-Backbone interact. energy: -0.170 local terms energy: -226.274809 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -603.017453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017453 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -174.293 Base-Backbone interact. energy: 0.539 local terms energy: -202.222906 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -398.833677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.833677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.833677 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -109.051 Base-Backbone interact. energy: -1.581 local terms energy: -179.560060 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -414.045591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.045591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.045591 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -125.896 Base-Backbone interact. energy: 2.976 local terms energy: -166.644232 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -204.763239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.763239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763239 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -64.057 Base-Backbone interact. energy: 0.162 local terms energy: -135.233838 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: 12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -908.666426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.666426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.666426 (E_RNA) where: Base-Base interactions energy: -632.743 where: short stacking energy: -253.812 Base-Backbone interact. energy: -1.178 local terms energy: -274.744756 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -79.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -905.100698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.100698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.100698 (E_RNA) where: Base-Base interactions energy: -621.542 where: short stacking energy: -264.632 Base-Backbone interact. energy: -0.578 local terms energy: -282.980088 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -838.324740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.324740 (E_RNA) where: Base-Base interactions energy: -570.146 where: short stacking energy: -243.837 Base-Backbone interact. energy: -1.234 local terms energy: -266.944721 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -82.330 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -809.899364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.899364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.899364 (E_RNA) where: Base-Base interactions energy: -556.686 where: short stacking energy: -235.465 Base-Backbone interact. energy: 0.147 local terms energy: -253.360596 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -766.139520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.139520 (E_RNA) where: Base-Base interactions energy: -507.300 where: short stacking energy: -247.579 Base-Backbone interact. energy: -0.819 local terms energy: -258.020091 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -76.708 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -736.129143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.129143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.129143 (E_RNA) where: Base-Base interactions energy: -514.520 where: short stacking energy: -233.278 Base-Backbone interact. energy: -2.137 local terms energy: -219.471722 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.200000 Total energy: -593.854173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854173 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -164.080 Base-Backbone interact. energy: 0.156 local terms energy: -210.855091 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -373.077822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.077822 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.209 local terms energy: -175.755157 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -20.817 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -420.512589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.512589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.512589 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -103.234 Base-Backbone interact. energy: -1.090 local terms energy: -173.783662 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -207.280545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.280545 (E_RNA) where: Base-Base interactions energy: -102.229 where: short stacking energy: -69.379 Base-Backbone interact. energy: 0.525 local terms energy: -105.576494 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: 7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -918.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.111737 (E_RNA) where: Base-Base interactions energy: -642.098 where: short stacking energy: -263.110 Base-Backbone interact. energy: -0.330 local terms energy: -275.683680 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -86.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -896.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.210521 (E_RNA) where: Base-Base interactions energy: -617.874 where: short stacking energy: -252.200 Base-Backbone interact. energy: -0.310 local terms energy: -278.026237 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -844.485925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.485925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.485925 (E_RNA) where: Base-Base interactions energy: -579.571 where: short stacking energy: -232.797 Base-Backbone interact. energy: -1.817 local terms energy: -263.097890 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.050000 Total energy: -797.927743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.927743 (E_RNA) where: Base-Base interactions energy: -557.504 where: short stacking energy: -224.989 Base-Backbone interact. energy: -0.195 local terms energy: -240.228643 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -766.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.457840 (E_RNA) where: Base-Base interactions energy: -531.564 where: short stacking energy: -239.764 Base-Backbone interact. energy: 1.713 local terms energy: -236.607353 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -74.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -705.638167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.638167 (E_RNA) where: Base-Base interactions energy: -474.537 where: short stacking energy: -219.514 Base-Backbone interact. energy: -0.421 local terms energy: -230.680105 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -73.978 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -544.911605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911605 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -142.924 Base-Backbone interact. energy: -2.541 local terms energy: -202.201412 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -439.479260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.479260 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.689 local terms energy: -184.134019 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -19.077 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -370.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.108996 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -106.658 Base-Backbone interact. energy: -1.911 local terms energy: -149.032312 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -208.895338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.895338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.895338 (E_RNA) where: Base-Base interactions energy: -66.530 where: short stacking energy: -61.073 Base-Backbone interact. energy: -0.797 local terms energy: -141.568402 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: 4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -891.432343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.432343 (E_RNA) where: Base-Base interactions energy: -615.959 where: short stacking energy: -277.267 Base-Backbone interact. energy: -0.388 local terms energy: -275.085751 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -91.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -897.188967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.188967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.188967 (E_RNA) where: Base-Base interactions energy: -620.023 where: short stacking energy: -264.542 Base-Backbone interact. energy: -1.852 local terms energy: -275.314514 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -858.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.855545 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -259.865 Base-Backbone interact. energy: -2.795 local terms energy: -253.434542 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -84.173 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -826.186295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.186295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.186295 (E_RNA) where: Base-Base interactions energy: -565.501 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.929 local terms energy: -259.756906 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -76.757 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -800.984114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.984114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.984114 (E_RNA) where: Base-Base interactions energy: -549.016 where: short stacking energy: -249.367 Base-Backbone interact. energy: -0.825 local terms energy: -251.143300 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -710.163580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.163580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.163580 (E_RNA) where: Base-Base interactions energy: -466.824 where: short stacking energy: -202.441 Base-Backbone interact. energy: 0.610 local terms energy: -243.948713 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.200000 Total energy: -589.346676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346676 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.150 local terms energy: -212.827531 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -428.204392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.204392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204392 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -105.521 Base-Backbone interact. energy: -0.580 local terms energy: -182.488196 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -376.652266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.652266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.652266 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -115.009 Base-Backbone interact. energy: 0.409 local terms energy: -172.028351 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -212.542592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.542592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.542592 (E_RNA) where: Base-Base interactions energy: -68.737 where: short stacking energy: -61.472 Base-Backbone interact. energy: 0.147 local terms energy: -143.952801 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -919.596794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.596794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.596794 (E_RNA) where: Base-Base interactions energy: -642.702 where: short stacking energy: -273.392 Base-Backbone interact. energy: 0.164 local terms energy: -277.058634 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -82.758 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -891.787232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.787232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.787232 (E_RNA) where: Base-Base interactions energy: -603.526 where: short stacking energy: -253.769 Base-Backbone interact. energy: 0.842 local terms energy: -289.103172 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -841.805222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.805222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.805222 (E_RNA) where: Base-Base interactions energy: -578.801 where: short stacking energy: -231.587 Base-Backbone interact. energy: -1.046 local terms energy: -261.958772 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.050000 Total energy: -808.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.518389 (E_RNA) where: Base-Base interactions energy: -540.562 where: short stacking energy: -211.505 Base-Backbone interact. energy: 1.136 local terms energy: -269.091968 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -798.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.474174 (E_RNA) where: Base-Base interactions energy: -549.555 where: short stacking energy: -232.699 Base-Backbone interact. energy: -1.035 local terms energy: -247.884524 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -723.079811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.079811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.079811 (E_RNA) where: Base-Base interactions energy: -475.790 where: short stacking energy: -208.202 Base-Backbone interact. energy: -0.240 local terms energy: -247.049756 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -586.402118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402118 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -152.824 Base-Backbone interact. energy: -2.116 local terms energy: -208.924132 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -460.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.730688 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -130.397 Base-Backbone interact. energy: 1.598 local terms energy: -191.229354 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -21.193 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -388.965327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.965327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.965327 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.933 local terms energy: -159.449259 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -205.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.943421 (E_RNA) where: Base-Base interactions energy: -68.166 where: short stacking energy: -65.362 Base-Backbone interact. energy: 1.509 local terms energy: -139.286553 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: 11.619 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -920.373828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.373828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.373828 (E_RNA) where: Base-Base interactions energy: -638.317 where: short stacking energy: -264.885 Base-Backbone interact. energy: -0.986 local terms energy: -281.070817 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -893.743753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.743753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.743753 (E_RNA) where: Base-Base interactions energy: -619.614 where: short stacking energy: -272.502 Base-Backbone interact. energy: -1.026 local terms energy: -273.104230 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -846.177215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.177215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.177215 (E_RNA) where: Base-Base interactions energy: -579.557 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.714 local terms energy: -265.905681 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.050000 Total energy: -801.641014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.641014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.641014 (E_RNA) where: Base-Base interactions energy: -546.977 where: short stacking energy: -223.560 Base-Backbone interact. energy: -1.602 local terms energy: -253.061828 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -808.240763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.240763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.240763 (E_RNA) where: Base-Base interactions energy: -548.882 where: short stacking energy: -238.409 Base-Backbone interact. energy: -0.217 local terms energy: -259.141945 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.150000 Total energy: -707.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.328933 (E_RNA) where: Base-Base interactions energy: -460.306 where: short stacking energy: -194.577 Base-Backbone interact. energy: 0.421 local terms energy: -247.444274 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -573.397977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397977 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -156.173 Base-Backbone interact. energy: -1.126 local terms energy: -200.037932 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -457.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944200 (E_RNA) where: Base-Base interactions energy: -280.835 where: short stacking energy: -139.985 Base-Backbone interact. energy: 0.177 local terms energy: -177.285918 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.300000 Total energy: -361.122000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.122000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.122000 (E_RNA) where: Base-Base interactions energy: -199.781 where: short stacking energy: -97.361 Base-Backbone interact. energy: -2.416 local terms energy: -158.925348 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -227.305700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305700 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -64.097 Base-Backbone interact. energy: -0.976 local terms energy: -158.722058 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -916.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.621155 (E_RNA) where: Base-Base interactions energy: -630.479 where: short stacking energy: -284.286 Base-Backbone interact. energy: -3.692 local terms energy: -282.450652 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -88.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -898.966034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.966034 (E_RNA) where: Base-Base interactions energy: -632.613 where: short stacking energy: -279.736 Base-Backbone interact. energy: -0.043 local terms energy: -266.309701 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -844.674340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.674340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.674340 (E_RNA) where: Base-Base interactions energy: -578.749 where: short stacking energy: -242.426 Base-Backbone interact. energy: -0.166 local terms energy: -265.759488 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -821.124488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.124488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.124488 (E_RNA) where: Base-Base interactions energy: -561.619 where: short stacking energy: -229.789 Base-Backbone interact. energy: -1.318 local terms energy: -258.186714 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -829.182743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.182743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.182743 (E_RNA) where: Base-Base interactions energy: -563.657 where: short stacking energy: -248.758 Base-Backbone interact. energy: -2.181 local terms energy: -263.344800 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.150000 Total energy: -702.942737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942737 (E_RNA) where: Base-Base interactions energy: -481.957 where: short stacking energy: -202.111 Base-Backbone interact. energy: 2.126 local terms energy: -223.111221 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -591.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517459 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.724 local terms energy: -180.680286 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -460.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352217 (E_RNA) where: Base-Base interactions energy: -276.895 where: short stacking energy: -142.061 Base-Backbone interact. energy: 1.550 local terms energy: -185.007662 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.300000 Total energy: -350.083129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.083129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.083129 (E_RNA) where: Base-Base interactions energy: -197.468 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.734 local terms energy: -151.880704 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -241.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.061341 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.155 local terms energy: -150.728769 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -912.439206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.439206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.439206 (E_RNA) where: Base-Base interactions energy: -631.261 where: short stacking energy: -280.805 Base-Backbone interact. energy: -2.296 local terms energy: -278.882297 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -910.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.868165 (E_RNA) where: Base-Base interactions energy: -633.881 where: short stacking energy: -266.603 Base-Backbone interact. energy: -0.307 local terms energy: -276.680982 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -860.531350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.531350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.531350 (E_RNA) where: Base-Base interactions energy: -597.904 where: short stacking energy: -252.441 Base-Backbone interact. energy: -1.999 local terms energy: -260.629127 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -76.064 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -809.882847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.882847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.882847 (E_RNA) where: Base-Base interactions energy: -575.373 where: short stacking energy: -222.659 Base-Backbone interact. energy: -1.921 local terms energy: -232.588223 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -68.258 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -823.007128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.007128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.007128 (E_RNA) where: Base-Base interactions energy: -563.999 where: short stacking energy: -253.234 Base-Backbone interact. energy: -0.623 local terms energy: -258.386028 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.150000 Total energy: -724.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.988621 (E_RNA) where: Base-Base interactions energy: -483.233 where: short stacking energy: -218.902 Base-Backbone interact. energy: 1.155 local terms energy: -242.910924 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -65.864 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -552.950225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950225 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -145.174 Base-Backbone interact. energy: -1.824 local terms energy: -204.975714 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -418.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.546203 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.100 local terms energy: -166.068345 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.300000 Total energy: -441.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.765206 (E_RNA) where: Base-Base interactions energy: -269.339 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.545 local terms energy: -171.880782 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -209.687013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.687013 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -62.844 Base-Backbone interact. energy: 0.232 local terms energy: -146.880370 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: 5.486 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -922.014621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.014621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.014621 (E_RNA) where: Base-Base interactions energy: -639.251 where: short stacking energy: -260.854 Base-Backbone interact. energy: -1.359 local terms energy: -281.404101 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -78.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -901.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.446776 (E_RNA) where: Base-Base interactions energy: -615.977 where: short stacking energy: -256.251 Base-Backbone interact. energy: -0.821 local terms energy: -284.648546 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -866.065352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.065352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.065352 (E_RNA) where: Base-Base interactions energy: -594.128 where: short stacking energy: -251.865 Base-Backbone interact. energy: -1.514 local terms energy: -270.423409 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -79.111 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: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -839.368258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.368258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.368258 (E_RNA) where: Base-Base interactions energy: -590.893 where: short stacking energy: -239.501 Base-Backbone interact. energy: -0.166 local terms energy: -248.309416 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -813.657546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.657546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.657546 (E_RNA) where: Base-Base interactions energy: -569.512 where: short stacking energy: -244.409 Base-Backbone interact. energy: -0.143 local terms energy: -244.002223 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.150000 Total energy: -690.178073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.178073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.178073 (E_RNA) where: Base-Base interactions energy: -463.417 where: short stacking energy: -198.550 Base-Backbone interact. energy: -1.173 local terms energy: -225.588242 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.200000 Total energy: -595.167856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167856 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -152.486 Base-Backbone interact. energy: -2.949 local terms energy: -226.865870 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -439.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.346196 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -141.708 Base-Backbone interact. energy: -1.143 local terms energy: -179.412381 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -392.043262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.043262 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -98.399 Base-Backbone interact. energy: -1.270 local terms energy: -172.310365 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -264.199560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199560 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -77.964 Base-Backbone interact. energy: 2.243 local terms energy: -154.758676 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -912.257903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.257903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.257903 (E_RNA) where: Base-Base interactions energy: -621.076 where: short stacking energy: -261.767 Base-Backbone interact. energy: -0.153 local terms energy: -291.028302 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -876.927740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.927740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.927740 (E_RNA) where: Base-Base interactions energy: -602.748 where: short stacking energy: -265.138 Base-Backbone interact. energy: -1.260 local terms energy: -272.919736 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -78.643 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -842.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.282941 (E_RNA) where: Base-Base interactions energy: -584.549 where: short stacking energy: -223.896 Base-Backbone interact. energy: -0.373 local terms energy: -257.361068 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.050000 Total energy: -825.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.783939 (E_RNA) where: Base-Base interactions energy: -575.864 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.660 local terms energy: -249.260112 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -801.536791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.536791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536791 (E_RNA) where: Base-Base interactions energy: -541.590 where: short stacking energy: -228.664 Base-Backbone interact. energy: 0.413 local terms energy: -260.360158 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.150000 Total energy: -710.634352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.634352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.634352 (E_RNA) where: Base-Base interactions energy: -467.945 where: short stacking energy: -198.856 Base-Backbone interact. energy: 0.517 local terms energy: -243.207223 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.200000 Total energy: -557.410039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410039 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -151.237 Base-Backbone interact. energy: -1.288 local terms energy: -192.343915 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -450.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.304869 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.645 local terms energy: -173.444975 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.300000 Total energy: -426.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.229522 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.694 local terms energy: -179.891241 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -205.035843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.035843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.035843 (E_RNA) where: Base-Base interactions energy: -61.230 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.582 local terms energy: -143.223406 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -907.324306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.324306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.324306 (E_RNA) where: Base-Base interactions energy: -631.632 where: short stacking energy: -271.200 Base-Backbone interact. energy: -0.118 local terms energy: -275.574262 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -84.666 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -874.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.406110 (E_RNA) where: Base-Base interactions energy: -594.853 where: short stacking energy: -256.077 Base-Backbone interact. energy: -0.658 local terms energy: -278.895189 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -846.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.791928 (E_RNA) where: Base-Base interactions energy: -586.048 where: short stacking energy: -234.539 Base-Backbone interact. energy: 1.629 local terms energy: -262.372640 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -859.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.338529 (E_RNA) where: Base-Base interactions energy: -603.654 where: short stacking energy: -259.018 Base-Backbone interact. energy: 0.448 local terms energy: -256.132699 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 1.100000 Total energy: -803.654602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.654602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.654602 (E_RNA) where: Base-Base interactions energy: -568.479 where: short stacking energy: -237.351 Base-Backbone interact. energy: -0.517 local terms energy: -234.658568 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -70.668 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -729.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.936831 (E_RNA) where: Base-Base interactions energy: -498.725 where: short stacking energy: -233.853 Base-Backbone interact. energy: -0.800 local terms energy: -230.411874 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -558.637275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637275 (E_RNA) where: Base-Base interactions energy: -359.643 where: short stacking energy: -154.989 Base-Backbone interact. energy: 0.894 local terms energy: -199.888058 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 1.250000 Total energy: -463.717986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717986 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.686 local terms energy: -202.939221 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -445.233131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.233131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.233131 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -114.595 Base-Backbone interact. energy: -2.065 local terms energy: -177.230226 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -185.896686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.896686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.896686 (E_RNA) where: Base-Base interactions energy: -60.632 where: short stacking energy: -58.337 Base-Backbone interact. energy: 0.658 local terms energy: -125.922591 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: 13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -886.834790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.834790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.834790 (E_RNA) where: Base-Base interactions energy: -608.512 where: short stacking energy: -265.032 Base-Backbone interact. energy: -2.551 local terms energy: -275.771797 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -903.844732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.844732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.844732 (E_RNA) where: Base-Base interactions energy: -627.974 where: short stacking energy: -268.600 Base-Backbone interact. energy: 0.157 local terms energy: -276.028526 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.000000 Total energy: -845.496888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.496888 (E_RNA) where: Base-Base interactions energy: -581.972 where: short stacking energy: -244.686 Base-Backbone interact. energy: -0.731 local terms energy: -262.793785 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.050000 Total energy: -783.895636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.895636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.895636 (E_RNA) where: Base-Base interactions energy: -524.498 where: short stacking energy: -230.903 Base-Backbone interact. energy: -2.457 local terms energy: -256.940135 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.100000 Total energy: -809.806793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.806793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.806793 (E_RNA) where: Base-Base interactions energy: -550.440 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.077 local terms energy: -259.290285 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.150000 Total energy: -721.892648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.892648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.892648 (E_RNA) where: Base-Base interactions energy: -495.786 where: short stacking energy: -203.761 Base-Backbone interact. energy: -0.574 local terms energy: -225.532493 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.200000 Total energy: -568.163463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163463 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -173.226 Base-Backbone interact. energy: 1.529 local terms energy: -203.883474 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -456.292785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.292785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.292785 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.949 local terms energy: -197.027432 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -418.708436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.708436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.708436 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -126.540 Base-Backbone interact. energy: -1.029 local terms energy: -156.649384 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -233.429530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429530 (E_RNA) where: Base-Base interactions energy: -88.183 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.756 local terms energy: -144.490405 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: 7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -914.223798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.223798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.223798 (E_RNA) where: Base-Base interactions energy: -626.517 where: short stacking energy: -274.142 Base-Backbone interact. energy: -0.904 local terms energy: -286.802576 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -893.843655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.843655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.843655 (E_RNA) where: Base-Base interactions energy: -617.559 where: short stacking energy: -260.602 Base-Backbone interact. energy: -0.244 local terms energy: -276.041461 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -81.978 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -838.175683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.175683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.175683 (E_RNA) where: Base-Base interactions energy: -567.938 where: short stacking energy: -250.269 Base-Backbone interact. energy: -0.509 local terms energy: -269.728331 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.050000 Total energy: -839.479850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.479850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.479850 (E_RNA) where: Base-Base interactions energy: -590.684 where: short stacking energy: -237.765 Base-Backbone interact. energy: -0.627 local terms energy: -248.169320 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.100000 Total energy: -797.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.393592 (E_RNA) where: Base-Base interactions energy: -548.942 where: short stacking energy: -242.811 Base-Backbone interact. energy: -1.029 local terms energy: -247.422102 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -71.457 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -701.905106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.905106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.905106 (E_RNA) where: Base-Base interactions energy: -482.412 where: short stacking energy: -205.392 Base-Backbone interact. energy: -1.583 local terms energy: -217.910301 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -602.712127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.712127 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -180.619 Base-Backbone interact. energy: -0.108 local terms energy: -202.291574 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -440.093640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.093640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093640 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -135.559 Base-Backbone interact. energy: 2.088 local terms energy: -179.505089 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.300000 Total energy: -389.404575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404575 (E_RNA) where: Base-Base interactions energy: -231.049 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.887 local terms energy: -157.468879 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -215.445606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.445606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.445606 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -73.525 Base-Backbone interact. energy: 0.145 local terms energy: -113.173899 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -910.799379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.799379 (E_RNA) where: Base-Base interactions energy: -628.855 where: short stacking energy: -266.121 Base-Backbone interact. energy: -0.996 local terms energy: -280.948620 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -85.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -865.397525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.397525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.397525 (E_RNA) where: Base-Base interactions energy: -597.916 where: short stacking energy: -246.027 Base-Backbone interact. energy: 1.823 local terms energy: -269.304793 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.000000 Total energy: -849.290948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.290948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.290948 (E_RNA) where: Base-Base interactions energy: -599.753 where: short stacking energy: -257.367 Base-Backbone interact. energy: -0.409 local terms energy: -249.129323 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.050000 Total energy: -839.759189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.759189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.759189 (E_RNA) where: Base-Base interactions energy: -572.536 where: short stacking energy: -237.137 Base-Backbone interact. energy: -0.689 local terms energy: -266.535097 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.100000 Total energy: -774.767961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.767961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.767961 (E_RNA) where: Base-Base interactions energy: -524.636 where: short stacking energy: -222.284 Base-Backbone interact. energy: -0.499 local terms energy: -249.632654 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.150000 Total energy: -711.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.933379 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.535 local terms energy: -230.329744 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -559.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083311 (E_RNA) where: Base-Base interactions energy: -353.423 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.521 local terms energy: -205.139171 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -448.134245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134245 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.250 local terms energy: -171.120908 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.300000 Total energy: -417.650301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.650301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650301 (E_RNA) where: Base-Base interactions energy: -250.863 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.605 local terms energy: -166.182652 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -213.269701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.269701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269701 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -47.966 Base-Backbone interact. energy: -1.360 local terms energy: -142.355048 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: 10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -927.150640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.150640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.150640 (E_RNA) where: Base-Base interactions energy: -643.962 where: short stacking energy: -268.698 Base-Backbone interact. energy: -0.833 local terms energy: -282.355725 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -890.536314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.536314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.536314 (E_RNA) where: Base-Base interactions energy: -609.303 where: short stacking energy: -250.120 Base-Backbone interact. energy: -0.166 local terms energy: -281.067143 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.000000 Total energy: -846.937016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.937016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.937016 (E_RNA) where: Base-Base interactions energy: -593.069 where: short stacking energy: -247.160 Base-Backbone interact. energy: -0.056 local terms energy: -253.811370 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -824.568694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.568694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.568694 (E_RNA) where: Base-Base interactions energy: -576.564 where: short stacking energy: -238.279 Base-Backbone interact. energy: 1.558 local terms energy: -249.562390 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.100000 Total energy: -770.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.753890 (E_RNA) where: Base-Base interactions energy: -514.912 where: short stacking energy: -215.336 Base-Backbone interact. energy: -1.012 local terms energy: -254.830563 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -712.759445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.759445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.759445 (E_RNA) where: Base-Base interactions energy: -473.045 where: short stacking energy: -194.952 Base-Backbone interact. energy: -0.529 local terms energy: -239.185223 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -60.157 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -577.222808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222808 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.409 local terms energy: -201.733599 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -509.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381568 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -135.643 Base-Backbone interact. energy: -1.003 local terms energy: -191.453099 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -382.375981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.375981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.375981 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.496 local terms energy: -155.015540 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -212.827181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.827181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827181 (E_RNA) where: Base-Base interactions energy: -82.562 where: short stacking energy: -44.211 Base-Backbone interact. energy: 2.565 local terms energy: -132.830274 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: 9.275 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -918.701808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.701808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.701808 (E_RNA) where: Base-Base interactions energy: -633.854 where: short stacking energy: -272.075 Base-Backbone interact. energy: -0.523 local terms energy: -284.324861 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -881.198485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.198485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.198485 (E_RNA) where: Base-Base interactions energy: -606.464 where: short stacking energy: -264.453 Base-Backbone interact. energy: -0.673 local terms energy: -274.061673 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -851.155356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.155356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.155356 (E_RNA) where: Base-Base interactions energy: -580.408 where: short stacking energy: -249.435 Base-Backbone interact. energy: -3.156 local terms energy: -267.592182 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.050000 Total energy: -821.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.718350 (E_RNA) where: Base-Base interactions energy: -566.757 where: short stacking energy: -221.035 Base-Backbone interact. energy: -0.963 local terms energy: -253.998915 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -773.526160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.526160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.526160 (E_RNA) where: Base-Base interactions energy: -532.977 where: short stacking energy: -237.655 Base-Backbone interact. energy: -0.535 local terms energy: -240.014038 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.150000 Total energy: -739.154828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.154828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.154828 (E_RNA) where: Base-Base interactions energy: -494.489 where: short stacking energy: -224.537 Base-Backbone interact. energy: -1.981 local terms energy: -242.684388 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.200000 Total energy: -560.835111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835111 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -146.951 Base-Backbone interact. energy: 3.322 local terms energy: -208.783489 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -468.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559774 (E_RNA) where: Base-Base interactions energy: -276.427 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.319 local terms energy: -191.814246 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.300000 Total energy: -419.976212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.976212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.976212 (E_RNA) where: Base-Base interactions energy: -241.025 where: short stacking energy: -102.726 Base-Backbone interact. energy: -1.016 local terms energy: -177.935018 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -214.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852346 (E_RNA) where: Base-Base interactions energy: -95.702 where: short stacking energy: -50.751 Base-Backbone interact. energy: -0.353 local terms energy: -118.797152 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: 13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -914.084353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.084353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.084353 (E_RNA) where: Base-Base interactions energy: -625.759 where: short stacking energy: -271.119 Base-Backbone interact. energy: -1.632 local terms energy: -286.693895 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -875.363526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.363526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.363526 (E_RNA) where: Base-Base interactions energy: -604.192 where: short stacking energy: -261.132 Base-Backbone interact. energy: -0.598 local terms energy: -270.573629 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -880.098737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.098737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.098737 (E_RNA) where: Base-Base interactions energy: -612.643 where: short stacking energy: -259.030 Base-Backbone interact. energy: -0.889 local terms energy: -266.567259 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -84.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -804.681430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.681430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.681430 (E_RNA) where: Base-Base interactions energy: -541.029 where: short stacking energy: -221.838 Base-Backbone interact. energy: -1.371 local terms energy: -262.281565 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -72.684 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -783.390151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.390151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.390151 (E_RNA) where: Base-Base interactions energy: -552.911 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.539 local terms energy: -229.939427 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -723.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.359560 (E_RNA) where: Base-Base interactions energy: -491.920 where: short stacking energy: -212.786 Base-Backbone interact. energy: -0.707 local terms energy: -230.732646 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -64.120 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -575.889156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.889156 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.214 local terms energy: -188.357892 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -456.589142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.589142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.589142 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.824 local terms energy: -179.437518 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.300000 Total energy: -412.848561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.848561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.848561 (E_RNA) where: Base-Base interactions energy: -238.582 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.514 local terms energy: -173.752785 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -226.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.880212 (E_RNA) where: Base-Base interactions energy: -81.147 where: short stacking energy: -69.931 Base-Backbone interact. energy: 0.563 local terms energy: -146.296034 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -918.289851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.289851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.289851 (E_RNA) where: Base-Base interactions energy: -646.569 where: short stacking energy: -275.526 Base-Backbone interact. energy: -1.742 local terms energy: -269.979384 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 0.950000 Total energy: -865.399026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.399026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.399026 (E_RNA) where: Base-Base interactions energy: -587.967 where: short stacking energy: -251.803 Base-Backbone interact. energy: -0.568 local terms energy: -276.863639 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -885.259849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.259849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.259849 (E_RNA) where: Base-Base interactions energy: -605.643 where: short stacking energy: -267.638 Base-Backbone interact. energy: 0.220 local terms energy: -279.836926 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -83.106 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -799.275500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.275500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.275500 (E_RNA) where: Base-Base interactions energy: -550.904 where: short stacking energy: -224.694 Base-Backbone interact. energy: 1.593 local terms energy: -249.964265 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -71.173 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -774.909348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.909348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.909348 (E_RNA) where: Base-Base interactions energy: -540.433 where: short stacking energy: -217.974 Base-Backbone interact. energy: -0.986 local terms energy: -233.490546 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.150000 Total energy: -721.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.338120 (E_RNA) where: Base-Base interactions energy: -481.498 where: short stacking energy: -214.591 Base-Backbone interact. energy: -0.125 local terms energy: -239.715041 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.200000 Total energy: -564.878089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878089 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -164.712 Base-Backbone interact. energy: -1.151 local terms energy: -210.813038 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -481.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.227482 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.374 local terms energy: -174.586897 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.300000 Total energy: -430.570030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.570030 (E_RNA) where: Base-Base interactions energy: -235.394 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.226 local terms energy: -194.949604 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -221.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646466 (E_RNA) where: Base-Base interactions energy: -102.316 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.766 local terms energy: -118.564744 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: 11.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -914.630954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.630954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.630954 (E_RNA) where: Base-Base interactions energy: -650.910 where: short stacking energy: -253.023 Base-Backbone interact. energy: -2.270 local terms energy: -261.451348 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 0.950000 Total energy: -863.524112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.524112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.524112 (E_RNA) where: Base-Base interactions energy: -591.507 where: short stacking energy: -248.420 Base-Backbone interact. energy: -0.784 local terms energy: -271.232959 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -865.347896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.347896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.347896 (E_RNA) where: Base-Base interactions energy: -587.268 where: short stacking energy: -258.374 Base-Backbone interact. energy: -0.332 local terms energy: -277.747153 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.050000 Total energy: -819.806971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.806971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.806971 (E_RNA) where: Base-Base interactions energy: -554.867 where: short stacking energy: -226.177 Base-Backbone interact. energy: -0.760 local terms energy: -264.179301 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -808.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.416381 (E_RNA) where: Base-Base interactions energy: -574.939 where: short stacking energy: -239.390 Base-Backbone interact. energy: -0.742 local terms energy: -232.735395 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -713.237424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.237424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.237424 (E_RNA) where: Base-Base interactions energy: -468.827 where: short stacking energy: -220.860 Base-Backbone interact. energy: -0.534 local terms energy: -243.876098 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.200000 Total energy: -561.708941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708941 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -154.650 Base-Backbone interact. energy: -2.417 local terms energy: -199.476272 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -449.145733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.145733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.145733 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -127.393 Base-Backbone interact. energy: 0.842 local terms energy: -192.361804 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -427.854406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.854406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.854406 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -121.514 Base-Backbone interact. energy: 1.887 local terms energy: -172.356362 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -210.390505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.390505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.390505 (E_RNA) where: Base-Base interactions energy: -75.906 where: short stacking energy: -74.508 Base-Backbone interact. energy: -1.068 local terms energy: -133.416643 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -939.567584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.567584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.567584 (E_RNA) where: Base-Base interactions energy: -642.054 where: short stacking energy: -277.959 Base-Backbone interact. energy: 0.034 local terms energy: -297.547648 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -90.023 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 0.950000 Total energy: -876.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.841321 (E_RNA) where: Base-Base interactions energy: -602.846 where: short stacking energy: -252.119 Base-Backbone interact. energy: -0.913 local terms energy: -273.082442 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -868.072007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.072007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.072007 (E_RNA) where: Base-Base interactions energy: -607.130 where: short stacking energy: -273.323 Base-Backbone interact. energy: -0.292 local terms energy: -260.650662 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -830.531354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.531354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.531354 (E_RNA) where: Base-Base interactions energy: -571.526 where: short stacking energy: -240.101 Base-Backbone interact. energy: -0.415 local terms energy: -258.589860 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -811.181209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.181209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.181209 (E_RNA) where: Base-Base interactions energy: -551.567 where: short stacking energy: -236.658 Base-Backbone interact. energy: -0.628 local terms energy: -258.985876 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.150000 Total energy: -713.974255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.974255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.974255 (E_RNA) where: Base-Base interactions energy: -492.991 where: short stacking energy: -208.089 Base-Backbone interact. energy: 0.586 local terms energy: -221.569498 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -564.684407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684407 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -166.796 Base-Backbone interact. energy: -1.692 local terms energy: -190.137802 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -429.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.006372 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.732 local terms energy: -173.489787 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.300000 Total energy: -470.192883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.192883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192883 (E_RNA) where: Base-Base interactions energy: -292.986 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.374 local terms energy: -176.832724 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -212.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.350765 (E_RNA) where: Base-Base interactions energy: -76.780 where: short stacking energy: -70.936 Base-Backbone interact. energy: -1.107 local terms energy: -134.464472 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -930.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.283261 (E_RNA) where: Base-Base interactions energy: -637.598 where: short stacking energy: -271.564 Base-Backbone interact. energy: -1.466 local terms energy: -291.219988 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -900.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.173384 (E_RNA) where: Base-Base interactions energy: -632.254 where: short stacking energy: -264.013 Base-Backbone interact. energy: -0.569 local terms energy: -267.350590 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -862.076709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.076709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.076709 (E_RNA) where: Base-Base interactions energy: -604.170 where: short stacking energy: -265.446 Base-Backbone interact. energy: -2.163 local terms energy: -255.744181 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.050000 Total energy: -814.565540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.565540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.565540 (E_RNA) where: Base-Base interactions energy: -564.966 where: short stacking energy: -227.013 Base-Backbone interact. energy: -0.463 local terms energy: -249.135607 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -790.107346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.107346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.107346 (E_RNA) where: Base-Base interactions energy: -543.201 where: short stacking energy: -223.965 Base-Backbone interact. energy: -0.126 local terms energy: -246.780976 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -703.485607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485607 (E_RNA) where: Base-Base interactions energy: -475.241 where: short stacking energy: -208.937 Base-Backbone interact. energy: -1.176 local terms energy: -227.068393 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.200000 Total energy: -551.059611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059611 (E_RNA) where: Base-Base interactions energy: -336.875 where: short stacking energy: -140.009 Base-Backbone interact. energy: -1.382 local terms energy: -212.802999 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -514.413193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.413193 (E_RNA) where: Base-Base interactions energy: -317.325 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.547 local terms energy: -196.541613 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -423.470092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470092 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -106.862 Base-Backbone interact. energy: -0.946 local terms energy: -165.585975 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -234.713024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.713024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.713024 (E_RNA) where: Base-Base interactions energy: -77.222 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.821 local terms energy: -156.670597 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -928.362585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.362585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.362585 (E_RNA) where: Base-Base interactions energy: -636.601 where: short stacking energy: -281.436 Base-Backbone interact. energy: -0.182 local terms energy: -291.580042 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -89.855 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 0.950000 Total energy: -880.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.880864 (E_RNA) where: Base-Base interactions energy: -610.572 where: short stacking energy: -256.200 Base-Backbone interact. energy: -0.785 local terms energy: -269.523931 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -81.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -866.240940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.240940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.240940 (E_RNA) where: Base-Base interactions energy: -595.415 where: short stacking energy: -268.230 Base-Backbone interact. energy: -0.134 local terms energy: -270.692499 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.050000 Total energy: -794.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.182814 (E_RNA) where: Base-Base interactions energy: -543.788 where: short stacking energy: -234.830 Base-Backbone interact. energy: -0.163 local terms energy: -250.231931 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.100000 Total energy: -810.889648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.889648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.889648 (E_RNA) where: Base-Base interactions energy: -562.518 where: short stacking energy: -235.009 Base-Backbone interact. energy: -0.650 local terms energy: -247.721876 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.150000 Total energy: -712.155642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.155642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.155642 (E_RNA) where: Base-Base interactions energy: -478.312 where: short stacking energy: -206.778 Base-Backbone interact. energy: -0.537 local terms energy: -233.306536 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.200000 Total energy: -541.666512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666512 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.264 local terms energy: -194.667658 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -547.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649728 (E_RNA) where: Base-Base interactions energy: -361.002 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.975 local terms energy: -185.673285 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -411.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.077456 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -114.095 Base-Backbone interact. energy: 1.597 local terms energy: -180.587384 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -223.712701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.712701 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.136 local terms energy: -150.735120 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -914.720889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.720889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.720889 (E_RNA) where: Base-Base interactions energy: -632.728 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.429 local terms energy: -281.563413 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -82.032 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -893.961502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.961502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.961502 (E_RNA) where: Base-Base interactions energy: -617.171 where: short stacking energy: -276.645 Base-Backbone interact. energy: -0.132 local terms energy: -276.657685 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -871.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.590771 (E_RNA) where: Base-Base interactions energy: -593.689 where: short stacking energy: -252.360 Base-Backbone interact. energy: -0.051 local terms energy: -277.851269 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -78.297 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.050000 Total energy: -837.070624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.070624 (E_RNA) where: Base-Base interactions energy: -581.588 where: short stacking energy: -237.992 Base-Backbone interact. energy: -1.745 local terms energy: -253.737513 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -79.948 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -773.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.536255 (E_RNA) where: Base-Base interactions energy: -535.371 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.611 local terms energy: -237.554446 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -69.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -711.204121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.204121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.204121 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -207.555 Base-Backbone interact. energy: -1.512 local terms energy: -245.444941 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -68.890 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -550.644264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.644264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644264 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -159.157 Base-Backbone interact. energy: 0.078 local terms energy: -190.459244 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.290 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -552.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203373 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.568 local terms energy: -196.142385 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -413.532212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.532212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.532212 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -105.123 Base-Backbone interact. energy: -1.145 local terms energy: -176.609134 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -206.546384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.546384 (E_RNA) where: Base-Base interactions energy: -81.479 where: short stacking energy: -51.810 Base-Backbone interact. energy: -2.175 local terms energy: -122.891507 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: 13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -915.180964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.180964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.180964 (E_RNA) where: Base-Base interactions energy: -631.242 where: short stacking energy: -254.811 Base-Backbone interact. energy: -0.555 local terms energy: -283.384782 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -907.374425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.374425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.374425 (E_RNA) where: Base-Base interactions energy: -614.000 where: short stacking energy: -268.419 Base-Backbone interact. energy: -0.238 local terms energy: -293.136764 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -88.270 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -853.465628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.465628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.465628 (E_RNA) where: Base-Base interactions energy: -587.193 where: short stacking energy: -256.778 Base-Backbone interact. energy: -1.610 local terms energy: -264.662332 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -810.400976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.400976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.400976 (E_RNA) where: Base-Base interactions energy: -557.044 where: short stacking energy: -230.139 Base-Backbone interact. energy: -1.184 local terms energy: -252.173016 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.100000 Total energy: -791.792409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.792409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792409 (E_RNA) where: Base-Base interactions energy: -533.652 where: short stacking energy: -228.787 Base-Backbone interact. energy: -0.568 local terms energy: -257.572381 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.150000 Total energy: -740.113792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.113792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.113792 (E_RNA) where: Base-Base interactions energy: -495.372 where: short stacking energy: -202.872 Base-Backbone interact. energy: -1.447 local terms energy: -243.294724 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.200000 Total energy: -537.936327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.936327 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -157.739 Base-Backbone interact. energy: 1.708 local terms energy: -182.116377 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.250000 Total energy: -542.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494817 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.428 local terms energy: -189.087898 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -466.093536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.093536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093536 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.301 local terms energy: -183.619861 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.032 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -202.555680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.555680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.555680 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -53.985 Base-Backbone interact. energy: -0.148 local terms energy: -134.720274 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: 10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -931.606354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.606354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.606354 (E_RNA) where: Base-Base interactions energy: -639.616 where: short stacking energy: -266.842 Base-Backbone interact. energy: -1.604 local terms energy: -290.386694 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 0.950000 Total energy: -894.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.313197 (E_RNA) where: Base-Base interactions energy: -615.943 where: short stacking energy: -269.326 Base-Backbone interact. energy: -0.261 local terms energy: -278.108670 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -873.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.924191 (E_RNA) where: Base-Base interactions energy: -600.166 where: short stacking energy: -268.679 Base-Backbone interact. energy: -0.046 local terms energy: -273.712648 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -88.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -823.620021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.620021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.620021 (E_RNA) where: Base-Base interactions energy: -571.518 where: short stacking energy: -236.204 Base-Backbone interact. energy: -1.592 local terms energy: -250.509889 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.100000 Total energy: -770.791454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.791454 (E_RNA) where: Base-Base interactions energy: -529.211 where: short stacking energy: -238.829 Base-Backbone interact. energy: 0.221 local terms energy: -241.801557 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.150000 Total energy: -711.356685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.356685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.356685 (E_RNA) where: Base-Base interactions energy: -485.463 where: short stacking energy: -198.752 Base-Backbone interact. energy: -0.044 local terms energy: -225.849327 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.200000 Total energy: -577.722771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722771 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -165.399 Base-Backbone interact. energy: -1.009 local terms energy: -203.110183 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.250000 Total energy: -554.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893196 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -139.747 Base-Backbone interact. energy: -1.375 local terms energy: -180.953328 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -376.261800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261800 (E_RNA) where: Base-Base interactions energy: -210.158 where: short stacking energy: -97.532 Base-Backbone interact. energy: 1.768 local terms energy: -167.871693 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -197.407799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.407799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.407799 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.504 local terms energy: -122.880367 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: 18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -929.129595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.129595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.129595 (E_RNA) where: Base-Base interactions energy: -645.980 where: short stacking energy: -270.107 Base-Backbone interact. energy: -1.129 local terms energy: -282.020940 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -86.167 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 0.950000 Total energy: -905.854135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.854135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.854135 (E_RNA) where: Base-Base interactions energy: -632.700 where: short stacking energy: -267.847 Base-Backbone interact. energy: 1.369 local terms energy: -274.522745 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -862.098832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.098832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.098832 (E_RNA) where: Base-Base interactions energy: -601.097 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.476 local terms energy: -260.526710 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.050000 Total energy: -805.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.804794 (E_RNA) where: Base-Base interactions energy: -561.488 where: short stacking energy: -237.160 Base-Backbone interact. energy: -0.693 local terms energy: -243.624045 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.100000 Total energy: -792.774330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.774330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.774330 (E_RNA) where: Base-Base interactions energy: -551.537 where: short stacking energy: -224.017 Base-Backbone interact. energy: 0.573 local terms energy: -241.810478 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -720.319890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.319890 (E_RNA) where: Base-Base interactions energy: -470.947 where: short stacking energy: -213.088 Base-Backbone interact. energy: -0.130 local terms energy: -249.243650 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -72.785 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -567.060968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.060968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.060968 (E_RNA) where: Base-Base interactions energy: -352.058 where: short stacking energy: -161.574 Base-Backbone interact. energy: 0.542 local terms energy: -215.545461 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.250000 Total energy: -545.305046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305046 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.393 local terms energy: -201.265546 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -390.181881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181881 (E_RNA) where: Base-Base interactions energy: -225.283 where: short stacking energy: -98.072 Base-Backbone interact. energy: 0.930 local terms energy: -165.828503 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -267.563435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.563435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.563435 (E_RNA) where: Base-Base interactions energy: -126.728 where: short stacking energy: -73.801 Base-Backbone interact. energy: 3.760 local terms energy: -144.595822 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -933.016099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.016099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.016099 (E_RNA) where: Base-Base interactions energy: -643.851 where: short stacking energy: -281.898 Base-Backbone interact. energy: -1.386 local terms energy: -287.779418 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -872.533297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.533297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.533297 (E_RNA) where: Base-Base interactions energy: -601.899 where: short stacking energy: -259.543 Base-Backbone interact. energy: 0.970 local terms energy: -271.604791 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -86.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -874.869888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.869888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.869888 (E_RNA) where: Base-Base interactions energy: -593.390 where: short stacking energy: -266.076 Base-Backbone interact. energy: -0.153 local terms energy: -281.327177 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.050000 Total energy: -806.508707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.508707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.508707 (E_RNA) where: Base-Base interactions energy: -541.191 where: short stacking energy: -237.090 Base-Backbone interact. energy: -0.401 local terms energy: -264.916617 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.100000 Total energy: -796.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.521107 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -244.498 Base-Backbone interact. energy: -1.379 local terms energy: -237.087248 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -740.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.227012 (E_RNA) where: Base-Base interactions energy: -513.271 where: short stacking energy: -208.848 Base-Backbone interact. energy: -1.211 local terms energy: -225.744825 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -63.292 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -575.612716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612716 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.214 local terms energy: -229.180239 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -573.937626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937626 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.717 local terms energy: -186.770798 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -392.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.914296 (E_RNA) where: Base-Base interactions energy: -233.151 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.303 local terms energy: -159.459783 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -208.492025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.492025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.492025 (E_RNA) where: Base-Base interactions energy: -77.955 where: short stacking energy: -72.756 Base-Backbone interact. energy: 0.202 local terms energy: -130.739047 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -916.803024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.803024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.803024 (E_RNA) where: Base-Base interactions energy: -634.789 where: short stacking energy: -277.182 Base-Backbone interact. energy: -0.718 local terms energy: -281.296006 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -87.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -907.368698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.368698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.368698 (E_RNA) where: Base-Base interactions energy: -639.599 where: short stacking energy: -267.377 Base-Backbone interact. energy: 1.081 local terms energy: -268.849846 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -895.849969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.849969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.849969 (E_RNA) where: Base-Base interactions energy: -619.578 where: short stacking energy: -266.328 Base-Backbone interact. energy: -0.944 local terms energy: -275.327639 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.050000 Total energy: -796.252414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.252414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.252414 (E_RNA) where: Base-Base interactions energy: -538.195 where: short stacking energy: -226.163 Base-Backbone interact. energy: -0.118 local terms energy: -257.939895 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.100000 Total energy: -795.280719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.280719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.280719 (E_RNA) where: Base-Base interactions energy: -545.861 where: short stacking energy: -221.571 Base-Backbone interact. energy: -0.767 local terms energy: -248.652994 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.150000 Total energy: -728.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.845862 (E_RNA) where: Base-Base interactions energy: -501.802 where: short stacking energy: -205.337 Base-Backbone interact. energy: -0.416 local terms energy: -226.627990 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -610.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615543 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.245 local terms energy: -202.584716 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.027933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027933 (E_RNA) where: Base-Base interactions energy: -343.598 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.486 local terms energy: -205.943603 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -389.841203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.841203 (E_RNA) where: Base-Base interactions energy: -212.325 where: short stacking energy: -104.179 Base-Backbone interact. energy: -1.338 local terms energy: -176.177478 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -10.758 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -228.332721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.332721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.332721 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -61.294 Base-Backbone interact. energy: -1.546 local terms energy: -143.876616 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -900.408527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.408527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.408527 (E_RNA) where: Base-Base interactions energy: -622.558 where: short stacking energy: -275.177 Base-Backbone interact. energy: -1.781 local terms energy: -276.069489 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -882.604323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.604323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.604323 (E_RNA) where: Base-Base interactions energy: -615.644 where: short stacking energy: -260.257 Base-Backbone interact. energy: -0.234 local terms energy: -266.726198 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -874.086494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.086494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.086494 (E_RNA) where: Base-Base interactions energy: -617.713 where: short stacking energy: -258.221 Base-Backbone interact. energy: -0.704 local terms energy: -255.669941 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.050000 Total energy: -814.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.967736 (E_RNA) where: Base-Base interactions energy: -560.248 where: short stacking energy: -224.592 Base-Backbone interact. energy: -1.346 local terms energy: -253.373867 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -72.447 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -811.092694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.092694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.092694 (E_RNA) where: Base-Base interactions energy: -558.189 where: short stacking energy: -252.568 Base-Backbone interact. energy: -0.082 local terms energy: -252.821836 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.150000 Total energy: -739.257825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.257825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.257825 (E_RNA) where: Base-Base interactions energy: -495.150 where: short stacking energy: -206.703 Base-Backbone interact. energy: -0.356 local terms energy: -243.752031 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -638.637501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.637501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.637501 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -186.553 Base-Backbone interact. energy: -1.887 local terms energy: -210.594666 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.250000 Total energy: -549.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867281 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -151.244 Base-Backbone interact. energy: 0.054 local terms energy: -203.297484 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -407.757433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.757433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.757433 (E_RNA) where: Base-Base interactions energy: -244.149 where: short stacking energy: -112.445 Base-Backbone interact. energy: -1.322 local terms energy: -162.286848 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -217.379676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379676 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -46.880 Base-Backbone interact. energy: -0.631 local terms energy: -142.298209 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -901.239078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.239078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.239078 (E_RNA) where: Base-Base interactions energy: -619.853 where: short stacking energy: -265.662 Base-Backbone interact. energy: 0.138 local terms energy: -281.523522 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 0.950000 Total energy: -891.984320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.984320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.984320 (E_RNA) where: Base-Base interactions energy: -603.690 where: short stacking energy: -261.649 Base-Backbone interact. energy: -1.015 local terms energy: -287.279199 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -86.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -896.942392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.942392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.942392 (E_RNA) where: Base-Base interactions energy: -622.076 where: short stacking energy: -260.977 Base-Backbone interact. energy: -1.260 local terms energy: -273.606049 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -87.681 Dist. restrs. and SS energy: 0.000 (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: -811.749305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.749305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.749305 (E_RNA) where: Base-Base interactions energy: -547.773 where: short stacking energy: -228.827 Base-Backbone interact. energy: -1.052 local terms energy: -262.924350 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.100000 Total energy: -752.440809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.440809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.440809 (E_RNA) where: Base-Base interactions energy: -510.140 where: short stacking energy: -216.115 Base-Backbone interact. energy: 0.421 local terms energy: -242.721462 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -734.597080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.597080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.597080 (E_RNA) where: Base-Base interactions energy: -496.590 where: short stacking energy: -219.373 Base-Backbone interact. energy: -0.119 local terms energy: -237.887964 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -71.738 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -551.456340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456340 (E_RNA) where: Base-Base interactions energy: -352.725 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.471 local terms energy: -198.259973 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.250000 Total energy: -597.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027639 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.324 local terms energy: -213.037360 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -422.126800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.126800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.126800 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.884 local terms energy: -166.808175 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -213.257602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.257602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.257602 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.583 local terms energy: -148.722256 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: 10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -916.644872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.644872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.644872 (E_RNA) where: Base-Base interactions energy: -637.099 where: short stacking energy: -272.521 Base-Backbone interact. energy: -0.429 local terms energy: -279.117133 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -900.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.492795 (E_RNA) where: Base-Base interactions energy: -614.750 where: short stacking energy: -260.716 Base-Backbone interact. energy: -0.431 local terms energy: -285.311144 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -880.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.111157 (E_RNA) where: Base-Base interactions energy: -612.051 where: short stacking energy: -270.067 Base-Backbone interact. energy: -0.444 local terms energy: -267.616009 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.050000 Total energy: -830.327142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.327142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.327142 (E_RNA) where: Base-Base interactions energy: -561.446 where: short stacking energy: -243.887 Base-Backbone interact. energy: 0.611 local terms energy: -269.491996 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.100000 Total energy: -811.796432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.796432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.796432 (E_RNA) where: Base-Base interactions energy: -565.662 where: short stacking energy: -244.229 Base-Backbone interact. energy: 0.056 local terms energy: -246.191246 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.150000 Total energy: -715.138028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.138028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.138028 (E_RNA) where: Base-Base interactions energy: -491.073 where: short stacking energy: -208.227 Base-Backbone interact. energy: -1.478 local terms energy: -222.587674 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.200000 Total energy: -562.211457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211457 (E_RNA) where: Base-Base interactions energy: -350.366 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.389 local terms energy: -211.456088 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.250000 Total energy: -585.222233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222233 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -170.921 Base-Backbone interact. energy: -1.725 local terms energy: -179.103623 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -424.687754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.687754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.687754 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.657 local terms energy: -157.423523 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -198.764798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.764798 (E_RNA) where: Base-Base interactions energy: -62.386 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.381 local terms energy: -135.998018 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -905.088762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.088762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.088762 (E_RNA) where: Base-Base interactions energy: -619.058 where: short stacking energy: -257.584 Base-Backbone interact. energy: 2.450 local terms energy: -288.481191 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -908.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.506082 (E_RNA) where: Base-Base interactions energy: -624.497 where: short stacking energy: -265.903 Base-Backbone interact. energy: -0.642 local terms energy: -283.367089 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.000000 Total energy: -867.803936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.803936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.803936 (E_RNA) where: Base-Base interactions energy: -599.841 where: short stacking energy: -266.542 Base-Backbone interact. energy: -0.087 local terms energy: -267.875271 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -84.063 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -823.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.766199 (E_RNA) where: Base-Base interactions energy: -570.665 where: short stacking energy: -241.356 Base-Backbone interact. energy: -0.653 local terms energy: -252.447655 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -806.735119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.735119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.735119 (E_RNA) where: Base-Base interactions energy: -546.616 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.394 local terms energy: -259.725426 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.150000 Total energy: -735.011934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.011934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.011934 (E_RNA) where: Base-Base interactions energy: -484.955 where: short stacking energy: -219.458 Base-Backbone interact. energy: -0.139 local terms energy: -249.918226 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -578.101799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101799 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -159.541 Base-Backbone interact. energy: 0.675 local terms energy: -207.370410 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -576.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117436 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -175.352 Base-Backbone interact. energy: 1.103 local terms energy: -187.318267 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -427.325424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.325424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.325424 (E_RNA) where: Base-Base interactions energy: -256.352 where: short stacking energy: -121.602 Base-Backbone interact. energy: 4.651 local terms energy: -175.624309 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -221.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.025397 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -54.942 Base-Backbone interact. energy: 0.331 local terms energy: -136.649557 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: 9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -903.777591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.777591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.777591 (E_RNA) where: Base-Base interactions energy: -624.729 where: short stacking energy: -268.108 Base-Backbone interact. energy: -0.060 local terms energy: -278.987993 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -902.756942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.756942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.756942 (E_RNA) where: Base-Base interactions energy: -622.940 where: short stacking energy: -265.630 Base-Backbone interact. energy: -0.014 local terms energy: -279.803505 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.000000 Total energy: -877.937720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.937720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.937720 (E_RNA) where: Base-Base interactions energy: -610.286 where: short stacking energy: -269.779 Base-Backbone interact. energy: 0.494 local terms energy: -268.145393 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.050000 Total energy: -836.715276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.715276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.715276 (E_RNA) where: Base-Base interactions energy: -571.118 where: short stacking energy: -243.034 Base-Backbone interact. energy: -2.487 local terms energy: -263.111069 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -839.456589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.456589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.456589 (E_RNA) where: Base-Base interactions energy: -573.394 where: short stacking energy: -235.289 Base-Backbone interact. energy: -0.434 local terms energy: -265.628592 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.150000 Total energy: -751.519554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.519554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.519554 (E_RNA) where: Base-Base interactions energy: -517.883 where: short stacking energy: -222.516 Base-Backbone interact. energy: 0.632 local terms energy: -234.267961 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.200000 Total energy: -548.272309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272309 (E_RNA) where: Base-Base interactions energy: -349.655 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.361 local terms energy: -198.255870 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.250000 Total energy: -542.041103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041103 (E_RNA) where: Base-Base interactions energy: -337.118 where: short stacking energy: -140.308 Base-Backbone interact. energy: 0.648 local terms energy: -205.570863 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -411.509639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.509639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.509639 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.163 local terms energy: -166.627632 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -253.296178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.296178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.296178 (E_RNA) where: Base-Base interactions energy: -108.154 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.864 local terms energy: -144.278210 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -910.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.580855 (E_RNA) where: Base-Base interactions energy: -635.682 where: short stacking energy: -267.403 Base-Backbone interact. energy: -0.107 local terms energy: -274.791379 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -87.538 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -917.985484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.985484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.985484 (E_RNA) where: Base-Base interactions energy: -642.569 where: short stacking energy: -271.107 Base-Backbone interact. energy: -0.642 local terms energy: -274.774574 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -80.760 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.000000 Total energy: -874.035480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.035480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.035480 (E_RNA) where: Base-Base interactions energy: -591.217 where: short stacking energy: -249.574 Base-Backbone interact. energy: -1.179 local terms energy: -281.640139 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.050000 Total energy: -827.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.625876 (E_RNA) where: Base-Base interactions energy: -576.037 where: short stacking energy: -232.826 Base-Backbone interact. energy: -1.915 local terms energy: -249.674371 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -74.382 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.100000 Total energy: -834.153305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.153305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.153305 (E_RNA) where: Base-Base interactions energy: -589.448 where: short stacking energy: -256.823 Base-Backbone interact. energy: -0.231 local terms energy: -244.474261 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -75.938 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.150000 Total energy: -740.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.274668 (E_RNA) where: Base-Base interactions energy: -498.576 where: short stacking energy: -222.175 Base-Backbone interact. energy: -0.700 local terms energy: -240.999073 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.200000 Total energy: -583.977548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977548 (E_RNA) where: Base-Base interactions energy: -380.917 where: short stacking energy: -173.974 Base-Backbone interact. energy: 0.230 local terms energy: -203.290286 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.250000 Total energy: -514.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467336 (E_RNA) where: Base-Base interactions energy: -310.671 where: short stacking energy: -137.585 Base-Backbone interact. energy: 1.573 local terms energy: -205.369562 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -365.536811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.536811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.536811 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.588 local terms energy: -146.818058 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -10.004 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -207.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.582030 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -73.712 Base-Backbone interact. energy: -1.209 local terms energy: -125.905289 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -911.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.968602 (E_RNA) where: Base-Base interactions energy: -631.771 where: short stacking energy: -278.896 Base-Backbone interact. energy: -0.643 local terms energy: -279.554742 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -909.856991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.856991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.856991 (E_RNA) where: Base-Base interactions energy: -621.628 where: short stacking energy: -267.629 Base-Backbone interact. energy: -0.486 local terms energy: -287.743043 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -87.067 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.000000 Total energy: -873.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.256631 (E_RNA) where: Base-Base interactions energy: -594.662 where: short stacking energy: -252.288 Base-Backbone interact. energy: -0.122 local terms energy: -278.473272 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.050000 Total energy: -830.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.758861 (E_RNA) where: Base-Base interactions energy: -553.851 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.426 local terms energy: -276.481630 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -77.153 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -826.793872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.793872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.793872 (E_RNA) where: Base-Base interactions energy: -585.031 where: short stacking energy: -250.613 Base-Backbone interact. energy: -0.062 local terms energy: -241.701044 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -742.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.663532 (E_RNA) where: Base-Base interactions energy: -500.208 where: short stacking energy: -214.382 Base-Backbone interact. energy: -0.395 local terms energy: -242.059926 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.200000 Total energy: -572.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177404 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -146.589 Base-Backbone interact. energy: -1.072 local terms energy: -197.871141 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.250000 Total energy: -488.358101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358101 (E_RNA) where: Base-Base interactions energy: -290.335 where: short stacking energy: -132.243 Base-Backbone interact. energy: -1.434 local terms energy: -196.588893 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -353.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.394847 (E_RNA) where: Base-Base interactions energy: -212.273 where: short stacking energy: -113.414 Base-Backbone interact. energy: 0.633 local terms energy: -141.754430 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -216.942308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.942308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.942308 (E_RNA) where: Base-Base interactions energy: -84.092 where: short stacking energy: -52.551 Base-Backbone interact. energy: 0.838 local terms energy: -133.688687 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: 17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -920.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.100373 (E_RNA) where: Base-Base interactions energy: -648.439 where: short stacking energy: -279.827 Base-Backbone interact. energy: -0.371 local terms energy: -271.290023 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -84.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -898.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.541116 (E_RNA) where: Base-Base interactions energy: -625.602 where: short stacking energy: -252.720 Base-Backbone interact. energy: -0.880 local terms energy: -272.058911 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.000000 Total energy: -873.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.815850 (E_RNA) where: Base-Base interactions energy: -596.679 where: short stacking energy: -252.520 Base-Backbone interact. energy: -1.594 local terms energy: -275.542524 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.050000 Total energy: -829.634662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.634662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.634662 (E_RNA) where: Base-Base interactions energy: -564.351 where: short stacking energy: -240.061 Base-Backbone interact. energy: 0.010 local terms energy: -265.293622 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -835.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.390747 (E_RNA) where: Base-Base interactions energy: -568.759 where: short stacking energy: -242.422 Base-Backbone interact. energy: -0.202 local terms energy: -266.429363 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.150000 Total energy: -741.564281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.564281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.564281 (E_RNA) where: Base-Base interactions energy: -502.042 where: short stacking energy: -225.789 Base-Backbone interact. energy: -0.594 local terms energy: -238.928683 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -76.439 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.200000 Total energy: -596.314372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.314372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314372 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -179.008 Base-Backbone interact. energy: 0.036 local terms energy: -198.484286 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -499.352990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.352990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352990 (E_RNA) where: Base-Base interactions energy: -320.014 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.979 local terms energy: -178.360059 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -393.645949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645949 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -101.323 Base-Backbone interact. energy: 1.904 local terms energy: -175.303950 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -217.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505831 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.926 local terms energy: -138.346010 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -5.925 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -905.759259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.759259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.759259 (E_RNA) where: Base-Base interactions energy: -624.213 where: short stacking energy: -263.502 Base-Backbone interact. energy: -0.121 local terms energy: -281.425675 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -905.263914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.263914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.263914 (E_RNA) where: Base-Base interactions energy: -631.915 where: short stacking energy: -264.447 Base-Backbone interact. energy: -0.415 local terms energy: -272.933399 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.000000 Total energy: -871.966369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.966369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.966369 (E_RNA) where: Base-Base interactions energy: -600.303 where: short stacking energy: -243.998 Base-Backbone interact. energy: -0.433 local terms energy: -271.230744 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -86.281 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -834.263692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.263692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.263692 (E_RNA) where: Base-Base interactions energy: -585.219 where: short stacking energy: -235.480 Base-Backbone interact. energy: 2.065 local terms energy: -251.109711 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.100000 Total energy: -822.031912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.031912 (E_RNA) where: Base-Base interactions energy: -561.773 where: short stacking energy: -241.127 Base-Backbone interact. energy: -0.009 local terms energy: -260.250686 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.150000 Total energy: -737.820928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.820928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.820928 (E_RNA) where: Base-Base interactions energy: -503.245 where: short stacking energy: -209.848 Base-Backbone interact. energy: 0.754 local terms energy: -235.329346 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.200000 Total energy: -537.834267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.834267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834267 (E_RNA) where: Base-Base interactions energy: -347.507 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.846 local terms energy: -189.481405 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -33.968 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -498.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224818 (E_RNA) where: Base-Base interactions energy: -314.259 where: short stacking energy: -137.266 Base-Backbone interact. energy: -1.001 local terms energy: -182.965025 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -397.594864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.594864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.594864 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -101.728 Base-Backbone interact. energy: 0.947 local terms energy: -184.440569 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -214.674785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.674785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.674785 (E_RNA) where: Base-Base interactions energy: -83.711 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.903 local terms energy: -130.060154 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -906.992692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.992692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.992692 (E_RNA) where: Base-Base interactions energy: -640.785 where: short stacking energy: -274.479 Base-Backbone interact. energy: 0.000 local terms energy: -266.208267 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -902.231311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.231311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.231311 (E_RNA) where: Base-Base interactions energy: -623.684 where: short stacking energy: -282.877 Base-Backbone interact. energy: -0.163 local terms energy: -278.384070 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -91.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -885.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.169241 (E_RNA) where: Base-Base interactions energy: -622.664 where: short stacking energy: -261.889 Base-Backbone interact. energy: 0.258 local terms energy: -262.762922 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.050000 Total energy: -848.183597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.183597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.183597 (E_RNA) where: Base-Base interactions energy: -584.235 where: short stacking energy: -247.703 Base-Backbone interact. energy: -0.869 local terms energy: -263.079725 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -749.401547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.401547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.401547 (E_RNA) where: Base-Base interactions energy: -492.742 where: short stacking energy: -212.744 Base-Backbone interact. energy: -0.423 local terms energy: -256.236175 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -67.120 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -804.125755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.125755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.125755 (E_RNA) where: Base-Base interactions energy: -575.284 where: short stacking energy: -242.049 Base-Backbone interact. energy: -0.764 local terms energy: -228.077267 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.200000 Total energy: -547.903932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903932 (E_RNA) where: Base-Base interactions energy: -324.922 where: short stacking energy: -142.089 Base-Backbone interact. energy: -2.867 local terms energy: -220.114765 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -35.630 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -465.468585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.468585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.468585 (E_RNA) where: Base-Base interactions energy: -271.357 where: short stacking energy: -129.123 Base-Backbone interact. energy: 1.194 local terms energy: -195.305347 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -28.149 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -384.860336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.860336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.860336 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.783 local terms energy: -165.584124 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -247.996317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.996317 (E_RNA) where: Base-Base interactions energy: -115.339 where: short stacking energy: -61.291 Base-Backbone interact. energy: -1.223 local terms energy: -131.434423 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -906.263892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.263892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.263892 (E_RNA) where: Base-Base interactions energy: -622.263 where: short stacking energy: -257.181 Base-Backbone interact. energy: -0.699 local terms energy: -283.302187 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -84.510 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -892.663719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.663719 (E_RNA) where: Base-Base interactions energy: -614.513 where: short stacking energy: -276.733 Base-Backbone interact. energy: -1.301 local terms energy: -276.849467 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -884.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.975220 (E_RNA) where: Base-Base interactions energy: -615.068 where: short stacking energy: -270.472 Base-Backbone interact. energy: -0.055 local terms energy: -269.852883 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -841.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.953758 (E_RNA) where: Base-Base interactions energy: -575.063 where: short stacking energy: -248.028 Base-Backbone interact. energy: -1.322 local terms energy: -265.569241 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -82.487 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -744.239456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.239456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.239456 (E_RNA) where: Base-Base interactions energy: -520.810 where: short stacking energy: -232.038 Base-Backbone interact. energy: 0.364 local terms energy: -223.793461 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -789.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.009027 (E_RNA) where: Base-Base interactions energy: -537.298 where: short stacking energy: -230.295 Base-Backbone interact. energy: -0.790 local terms energy: -250.920339 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 1.200000 Total energy: -531.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019785 (E_RNA) where: Base-Base interactions energy: -320.695 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.099 local terms energy: -209.226179 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -470.536214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.536214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536214 (E_RNA) where: Base-Base interactions energy: -287.509 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.664 local terms energy: -182.362791 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -458.932584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.932584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.932584 (E_RNA) where: Base-Base interactions energy: -281.945 where: short stacking energy: -116.375 Base-Backbone interact. energy: -1.003 local terms energy: -175.985429 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -269.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.530087 (E_RNA) where: Base-Base interactions energy: -124.948 where: short stacking energy: -74.081 Base-Backbone interact. energy: 0.089 local terms energy: -144.670983 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -910.968444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.968444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.968444 (E_RNA) where: Base-Base interactions energy: -634.903 where: short stacking energy: -265.992 Base-Backbone interact. energy: -1.044 local terms energy: -275.021276 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 0.950000 Total energy: -895.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.559574 (E_RNA) where: Base-Base interactions energy: -626.890 where: short stacking energy: -264.309 Base-Backbone interact. energy: -0.419 local terms energy: -268.251324 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -81.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -848.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.590700 (E_RNA) where: Base-Base interactions energy: -583.890 where: short stacking energy: -239.502 Base-Backbone interact. energy: -0.891 local terms energy: -263.809669 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -76.120 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -850.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.089389 (E_RNA) where: Base-Base interactions energy: -593.295 where: short stacking energy: -265.806 Base-Backbone interact. energy: -0.087 local terms energy: -256.708207 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -82.986 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.100000 Total energy: -816.197059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.197059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.197059 (E_RNA) where: Base-Base interactions energy: -570.033 where: short stacking energy: -252.398 Base-Backbone interact. energy: -0.478 local terms energy: -245.685855 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.150000 Total energy: -727.806461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.806461 (E_RNA) where: Base-Base interactions energy: -479.818 where: short stacking energy: -210.302 Base-Backbone interact. energy: -1.410 local terms energy: -246.578294 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -72.601 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.200000 Total energy: -560.808245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808245 (E_RNA) where: Base-Base interactions energy: -344.963 where: short stacking energy: -158.936 Base-Backbone interact. energy: -1.648 local terms energy: -214.197149 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -487.249520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249520 (E_RNA) where: Base-Base interactions energy: -297.383 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.596 local terms energy: -189.270854 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -444.195607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.195607 (E_RNA) where: Base-Base interactions energy: -269.281 where: short stacking energy: -104.096 Base-Backbone interact. energy: -1.497 local terms energy: -173.417714 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -243.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433502 (E_RNA) where: Base-Base interactions energy: -110.829 where: short stacking energy: -74.957 Base-Backbone interact. energy: 2.197 local terms energy: -134.802082 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -1.595 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: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -920.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.074682 (E_RNA) where: Base-Base interactions energy: -633.044 where: short stacking energy: -273.590 Base-Backbone interact. energy: -0.664 local terms energy: -286.366451 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -889.650533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.650533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.650533 (E_RNA) where: Base-Base interactions energy: -617.826 where: short stacking energy: -266.286 Base-Backbone interact. energy: -0.771 local terms energy: -271.053260 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.000000 Total energy: -848.711663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.711663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.711663 (E_RNA) where: Base-Base interactions energy: -571.009 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.337 local terms energy: -277.365133 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -80.893 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -822.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.860462 (E_RNA) where: Base-Base interactions energy: -570.726 where: short stacking energy: -235.811 Base-Backbone interact. energy: -2.236 local terms energy: -249.899245 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -853.093539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.093539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.093539 (E_RNA) where: Base-Base interactions energy: -588.299 where: short stacking energy: -258.138 Base-Backbone interact. energy: -0.191 local terms energy: -264.603139 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -691.051015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.051015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.051015 (E_RNA) where: Base-Base interactions energy: -475.406 where: short stacking energy: -201.664 Base-Backbone interact. energy: -1.275 local terms energy: -214.370022 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -56.932 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -533.873146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.873146 (E_RNA) where: Base-Base interactions energy: -327.971 where: short stacking energy: -145.480 Base-Backbone interact. energy: -1.849 local terms energy: -204.052839 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -482.641766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641766 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.805 local terms energy: -193.868930 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -416.760983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.760983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.760983 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -115.586 Base-Backbone interact. energy: 2.264 local terms energy: -167.987682 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -219.509343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.509343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.509343 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -69.126 Base-Backbone interact. energy: -0.602 local terms energy: -139.883855 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -910.443202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.443202 (E_RNA) where: Base-Base interactions energy: -615.096 where: short stacking energy: -246.054 Base-Backbone interact. energy: -0.248 local terms energy: -295.099922 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 0.950000 Total energy: -898.166700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.166700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.166700 (E_RNA) where: Base-Base interactions energy: -618.546 where: short stacking energy: -276.620 Base-Backbone interact. energy: -1.173 local terms energy: -278.448167 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -864.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.955403 (E_RNA) where: Base-Base interactions energy: -595.511 where: short stacking energy: -250.639 Base-Backbone interact. energy: -0.667 local terms energy: -268.777758 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.050000 Total energy: -855.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.425110 (E_RNA) where: Base-Base interactions energy: -579.367 where: short stacking energy: -236.092 Base-Backbone interact. energy: -0.413 local terms energy: -275.645562 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -78.063 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -820.182971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.182971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.182971 (E_RNA) where: Base-Base interactions energy: -577.596 where: short stacking energy: -246.230 Base-Backbone interact. energy: -0.126 local terms energy: -242.461204 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -712.953811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.953811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.953811 (E_RNA) where: Base-Base interactions energy: -467.983 where: short stacking energy: -206.189 Base-Backbone interact. energy: -0.347 local terms energy: -244.624619 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -521.533912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.533912 (E_RNA) where: Base-Base interactions energy: -336.061 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.841 local terms energy: -184.631685 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -482.616900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.616900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.616900 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -134.060 Base-Backbone interact. energy: -1.373 local terms energy: -174.916110 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -415.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.709866 (E_RNA) where: Base-Base interactions energy: -253.273 where: short stacking energy: -112.093 Base-Backbone interact. energy: 1.235 local terms energy: -163.671692 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -208.795379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.795379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.795379 (E_RNA) where: Base-Base interactions energy: -69.359 where: short stacking energy: -41.497 Base-Backbone interact. energy: 0.867 local terms energy: -140.303153 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: 7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -886.040443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.040443 (E_RNA) where: Base-Base interactions energy: -627.348 where: short stacking energy: -264.534 Base-Backbone interact. energy: -1.128 local terms energy: -257.564503 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 0.950000 Total energy: -903.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.373092 (E_RNA) where: Base-Base interactions energy: -633.056 where: short stacking energy: -265.105 Base-Backbone interact. energy: -0.935 local terms energy: -269.382540 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -855.914459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.914459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.914459 (E_RNA) where: Base-Base interactions energy: -585.251 where: short stacking energy: -254.710 Base-Backbone interact. energy: -0.278 local terms energy: -270.386044 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -844.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.591794 (E_RNA) where: Base-Base interactions energy: -582.664 where: short stacking energy: -244.904 Base-Backbone interact. energy: -0.453 local terms energy: -261.474559 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.100000 Total energy: -826.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.465263 (E_RNA) where: Base-Base interactions energy: -573.301 where: short stacking energy: -239.666 Base-Backbone interact. energy: -1.847 local terms energy: -251.317165 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -727.846046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.846046 (E_RNA) where: Base-Base interactions energy: -487.762 where: short stacking energy: -201.448 Base-Backbone interact. energy: -2.008 local terms energy: -238.075300 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -579.291672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291672 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.465 local terms energy: -200.793267 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.250000 Total energy: -456.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.328403 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.649 local terms energy: -189.462051 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -410.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.354745 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -105.491 Base-Backbone interact. energy: 0.896 local terms energy: -161.558961 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -15.925 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -217.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.691019 (E_RNA) where: Base-Base interactions energy: -78.303 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.441 local terms energy: -138.947402 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -917.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.135407 (E_RNA) where: Base-Base interactions energy: -634.657 where: short stacking energy: -263.925 Base-Backbone interact. energy: -0.275 local terms energy: -282.203357 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -906.378733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.378733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.378733 (E_RNA) where: Base-Base interactions energy: -627.573 where: short stacking energy: -265.837 Base-Backbone interact. energy: -0.737 local terms energy: -278.069060 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -853.056467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.056467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.056467 (E_RNA) where: Base-Base interactions energy: -602.535 where: short stacking energy: -255.555 Base-Backbone interact. energy: -0.209 local terms energy: -250.312782 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -833.373337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.373337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.373337 (E_RNA) where: Base-Base interactions energy: -574.215 where: short stacking energy: -249.193 Base-Backbone interact. energy: -0.026 local terms energy: -259.131704 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -817.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.723188 (E_RNA) where: Base-Base interactions energy: -581.118 where: short stacking energy: -240.254 Base-Backbone interact. energy: -2.129 local terms energy: -234.476375 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.150000 Total energy: -762.565019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.565019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.565019 (E_RNA) where: Base-Base interactions energy: -528.042 where: short stacking energy: -234.290 Base-Backbone interact. energy: -1.416 local terms energy: -233.106713 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -609.031083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031083 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.202 local terms energy: -216.508821 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.250000 Total energy: -458.607470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607470 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -145.394 Base-Backbone interact. energy: 2.497 local terms energy: -164.588785 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -387.942242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.942242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.942242 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -105.931 Base-Backbone interact. energy: -2.301 local terms energy: -164.158714 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -219.412306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412306 (E_RNA) where: Base-Base interactions energy: -86.064 where: short stacking energy: -54.030 Base-Backbone interact. energy: 1.337 local terms energy: -134.685132 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: 3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -914.463374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.463374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.463374 (E_RNA) where: Base-Base interactions energy: -632.373 where: short stacking energy: -269.698 Base-Backbone interact. energy: -1.578 local terms energy: -280.512868 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -880.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.037581 (E_RNA) where: Base-Base interactions energy: -616.170 where: short stacking energy: -256.861 Base-Backbone interact. energy: 1.397 local terms energy: -265.265207 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -866.501485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.501485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.501485 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -245.882 Base-Backbone interact. energy: 0.231 local terms energy: -254.849566 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -853.451735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.451735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.451735 (E_RNA) where: Base-Base interactions energy: -584.675 where: short stacking energy: -263.405 Base-Backbone interact. energy: -1.114 local terms energy: -267.663452 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -84.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -801.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.619815 (E_RNA) where: Base-Base interactions energy: -564.193 where: short stacking energy: -227.640 Base-Backbone interact. energy: -0.714 local terms energy: -236.712160 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.150000 Total energy: -767.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.293509 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -205.767 Base-Backbone interact. energy: -1.075 local terms energy: -248.733230 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.200000 Total energy: -608.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950490 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -145.941 Base-Backbone interact. energy: 0.060 local terms energy: -219.932153 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.250000 Total energy: -506.023891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.023891 (E_RNA) where: Base-Base interactions energy: -302.048 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.932 local terms energy: -203.043375 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -384.864115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864115 (E_RNA) where: Base-Base interactions energy: -191.681 where: short stacking energy: -108.866 Base-Backbone interact. energy: 0.420 local terms energy: -193.603212 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -18.595 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -206.222601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.222601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.222601 (E_RNA) where: Base-Base interactions energy: -63.881 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.008 local terms energy: -142.333324 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -927.482870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.482870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.482870 (E_RNA) where: Base-Base interactions energy: -640.915 where: short stacking energy: -265.821 Base-Backbone interact. energy: -1.438 local terms energy: -285.130023 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -885.210824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.210824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.210824 (E_RNA) where: Base-Base interactions energy: -608.479 where: short stacking energy: -251.788 Base-Backbone interact. energy: 0.879 local terms energy: -277.611498 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -855.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.273916 (E_RNA) where: Base-Base interactions energy: -584.012 where: short stacking energy: -249.198 Base-Backbone interact. energy: 0.051 local terms energy: -271.312286 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -83.988 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.050000 Total energy: -847.309681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.309681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.309681 (E_RNA) where: Base-Base interactions energy: -578.371 where: short stacking energy: -240.316 Base-Backbone interact. energy: -0.391 local terms energy: -268.548011 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -796.362183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.362183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.362183 (E_RNA) where: Base-Base interactions energy: -548.521 where: short stacking energy: -233.067 Base-Backbone interact. energy: -0.378 local terms energy: -247.463242 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -768.802875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.802875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.802875 (E_RNA) where: Base-Base interactions energy: -539.158 where: short stacking energy: -220.077 Base-Backbone interact. energy: 0.338 local terms energy: -229.982164 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -509.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113725 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.448 local terms energy: -182.772872 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.250000 Total energy: -582.615529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615529 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -154.608 Base-Backbone interact. energy: 0.328 local terms energy: -202.251245 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -373.921873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.921873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921873 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -87.998 Base-Backbone interact. energy: 0.162 local terms energy: -161.970794 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -202.217661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.217661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217661 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -42.895 Base-Backbone interact. energy: 2.370 local terms energy: -134.941030 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: 10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -906.622478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.622478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.622478 (E_RNA) where: Base-Base interactions energy: -632.800 where: short stacking energy: -280.497 Base-Backbone interact. energy: -0.886 local terms energy: -272.935700 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -895.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.554214 (E_RNA) where: Base-Base interactions energy: -610.140 where: short stacking energy: -257.335 Base-Backbone interact. energy: -0.126 local terms energy: -285.287727 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -851.526630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.526630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.526630 (E_RNA) where: Base-Base interactions energy: -584.888 where: short stacking energy: -258.810 Base-Backbone interact. energy: -0.627 local terms energy: -266.011399 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.050000 Total energy: -821.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.410785 (E_RNA) where: Base-Base interactions energy: -553.854 where: short stacking energy: -230.247 Base-Backbone interact. energy: -1.458 local terms energy: -266.098533 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -825.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.093400 (E_RNA) where: Base-Base interactions energy: -574.263 where: short stacking energy: -240.828 Base-Backbone interact. energy: 1.228 local terms energy: -252.058514 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -758.689598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.689598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.689598 (E_RNA) where: Base-Base interactions energy: -532.875 where: short stacking energy: -221.523 Base-Backbone interact. energy: 1.846 local terms energy: -227.660629 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.200000 Total energy: -553.423289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423289 (E_RNA) where: Base-Base interactions energy: -333.572 where: short stacking energy: -156.928 Base-Backbone interact. energy: -1.048 local terms energy: -218.802973 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -589.330496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330496 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.119 local terms energy: -197.885183 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -379.091233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091233 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.412 local terms energy: -154.259272 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -221.607332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.607332 (E_RNA) where: Base-Base interactions energy: -68.048 where: short stacking energy: -62.471 Base-Backbone interact. energy: 1.072 local terms energy: -154.631088 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -925.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.685414 (E_RNA) where: Base-Base interactions energy: -640.730 where: short stacking energy: -254.475 Base-Backbone interact. energy: 4.297 local terms energy: -289.252756 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -84.595 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -895.361545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.361545 (E_RNA) where: Base-Base interactions energy: -628.599 where: short stacking energy: -276.088 Base-Backbone interact. energy: -0.087 local terms energy: -266.676179 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -86.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -882.504934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.504934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.504934 (E_RNA) where: Base-Base interactions energy: -611.526 where: short stacking energy: -259.202 Base-Backbone interact. energy: -0.681 local terms energy: -270.297832 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -81.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -816.259528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.259528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.259528 (E_RNA) where: Base-Base interactions energy: -563.007 where: short stacking energy: -242.509 Base-Backbone interact. energy: -0.481 local terms energy: -252.771750 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -812.609842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.609842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.609842 (E_RNA) where: Base-Base interactions energy: -568.974 where: short stacking energy: -234.557 Base-Backbone interact. energy: 0.411 local terms energy: -244.046512 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -76.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -768.244945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.244945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.244945 (E_RNA) where: Base-Base interactions energy: -519.738 where: short stacking energy: -222.278 Base-Backbone interact. energy: -0.872 local terms energy: -247.635306 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.200000 Total energy: -555.746059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746059 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.613 local terms energy: -193.175501 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.250000 Total energy: -541.197396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197396 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -143.985 Base-Backbone interact. energy: 0.066 local terms energy: -189.954906 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -415.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.638438 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -119.671 Base-Backbone interact. energy: -2.017 local terms energy: -178.275571 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -231.498956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498956 (E_RNA) where: Base-Base interactions energy: -79.576 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.977 local terms energy: -150.945780 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -909.144258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.144258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.144258 (E_RNA) where: Base-Base interactions energy: -637.972 where: short stacking energy: -261.175 Base-Backbone interact. energy: -0.106 local terms energy: -271.066707 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -889.746626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.746626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.746626 (E_RNA) where: Base-Base interactions energy: -607.378 where: short stacking energy: -255.769 Base-Backbone interact. energy: -0.277 local terms energy: -282.091939 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -871.805835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.805835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.805835 (E_RNA) where: Base-Base interactions energy: -596.142 where: short stacking energy: -270.455 Base-Backbone interact. energy: 0.850 local terms energy: -276.513442 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.050000 Total energy: -836.035365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.035365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.035365 (E_RNA) where: Base-Base interactions energy: -557.242 where: short stacking energy: -251.120 Base-Backbone interact. energy: -1.167 local terms energy: -277.625914 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -77.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -816.734450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.734450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.734450 (E_RNA) where: Base-Base interactions energy: -570.697 where: short stacking energy: -249.770 Base-Backbone interact. energy: -0.630 local terms energy: -245.406512 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -787.238821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.238821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.238821 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -225.296 Base-Backbone interact. energy: -1.009 local terms energy: -247.538402 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -75.840 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -549.891145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891145 (E_RNA) where: Base-Base interactions energy: -352.757 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.405 local terms energy: -196.729427 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -514.577613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577613 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.973 local terms energy: -168.382381 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -430.080736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.080736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.080736 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.682 local terms energy: -173.633849 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -30.888 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -214.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721388 (E_RNA) where: Base-Base interactions energy: -58.135 where: short stacking energy: -38.415 Base-Backbone interact. energy: 2.144 local terms energy: -158.730623 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -929.303926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.303926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.303926 (E_RNA) where: Base-Base interactions energy: -627.827 where: short stacking energy: -270.569 Base-Backbone interact. energy: -0.274 local terms energy: -301.203223 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -88.793 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 0.950000 Total energy: -903.815436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.815436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.815436 (E_RNA) where: Base-Base interactions energy: -633.516 where: short stacking energy: -252.466 Base-Backbone interact. energy: -0.725 local terms energy: -269.575056 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -862.681047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.681047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.681047 (E_RNA) where: Base-Base interactions energy: -589.414 where: short stacking energy: -252.887 Base-Backbone interact. energy: -1.593 local terms energy: -271.674418 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -857.020577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.020577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.020577 (E_RNA) where: Base-Base interactions energy: -577.109 where: short stacking energy: -250.613 Base-Backbone interact. energy: -0.815 local terms energy: -279.096011 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -817.449858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.449858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.449858 (E_RNA) where: Base-Base interactions energy: -554.329 where: short stacking energy: -224.136 Base-Backbone interact. energy: -1.007 local terms energy: -262.113458 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -767.445501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.445501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.445501 (E_RNA) where: Base-Base interactions energy: -533.314 where: short stacking energy: -230.734 Base-Backbone interact. energy: -1.625 local terms energy: -232.506068 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.200000 Total energy: -543.464961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.464961 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.627 local terms energy: -197.136086 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -526.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.164309 (E_RNA) where: Base-Base interactions energy: -337.798 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.142 local terms energy: -188.223953 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -39.077 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -419.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.684618 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.195 local terms energy: -184.349928 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -22.668 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -205.608336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608336 (E_RNA) where: Base-Base interactions energy: -54.233 where: short stacking energy: -36.270 Base-Backbone interact. energy: -1.819 local terms energy: -149.556358 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: 3.966 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -913.973329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.973329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.973329 (E_RNA) where: Base-Base interactions energy: -632.974 where: short stacking energy: -267.756 Base-Backbone interact. energy: -0.260 local terms energy: -280.739212 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 0.950000 Total energy: -918.019887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.019887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.019887 (E_RNA) where: Base-Base interactions energy: -625.157 where: short stacking energy: -253.640 Base-Backbone interact. energy: -2.111 local terms energy: -290.751529 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -84.275 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -855.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.269401 (E_RNA) where: Base-Base interactions energy: -592.007 where: short stacking energy: -247.548 Base-Backbone interact. energy: -1.462 local terms energy: -261.800550 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -860.686291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.686291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.686291 (E_RNA) where: Base-Base interactions energy: -584.862 where: short stacking energy: -262.049 Base-Backbone interact. energy: -0.015 local terms energy: -275.808656 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.100000 Total energy: -814.520891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.520891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.520891 (E_RNA) where: Base-Base interactions energy: -561.047 where: short stacking energy: -240.967 Base-Backbone interact. energy: -0.687 local terms energy: -252.787362 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -761.608328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.608328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.608328 (E_RNA) where: Base-Base interactions energy: -523.736 where: short stacking energy: -215.726 Base-Backbone interact. energy: -0.278 local terms energy: -237.594414 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.173382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173382 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -166.867 Base-Backbone interact. energy: -1.126 local terms energy: -205.447113 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.250000 Total energy: -542.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604291 (E_RNA) where: Base-Base interactions energy: -342.347 where: short stacking energy: -163.054 Base-Backbone interact. energy: -1.991 local terms energy: -198.266239 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -410.016159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.016159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.016159 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -107.908 Base-Backbone interact. energy: -1.171 local terms energy: -167.973192 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -218.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474433 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -53.018 Base-Backbone interact. energy: 0.266 local terms energy: -153.189267 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -911.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.939255 (E_RNA) where: Base-Base interactions energy: -636.371 where: short stacking energy: -263.891 Base-Backbone interact. energy: 0.187 local terms energy: -275.755140 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -908.968346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.968346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.968346 (E_RNA) where: Base-Base interactions energy: -628.142 where: short stacking energy: -256.123 Base-Backbone interact. energy: -1.605 local terms energy: -279.221315 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -855.098450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.098450 (E_RNA) where: Base-Base interactions energy: -588.094 where: short stacking energy: -256.318 Base-Backbone interact. energy: -0.621 local terms energy: -266.383221 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -836.990428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.990428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.990428 (E_RNA) where: Base-Base interactions energy: -579.388 where: short stacking energy: -260.706 Base-Backbone interact. energy: -0.018 local terms energy: -257.584726 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.100000 Total energy: -822.733213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.733213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.733213 (E_RNA) where: Base-Base interactions energy: -563.369 where: short stacking energy: -234.742 Base-Backbone interact. energy: -0.196 local terms energy: -259.167624 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -788.490826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.490826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.490826 (E_RNA) where: Base-Base interactions energy: -544.921 where: short stacking energy: -219.517 Base-Backbone interact. energy: -0.696 local terms energy: -242.873662 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.200000 Total energy: -562.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355138 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -182.545 Base-Backbone interact. energy: 1.075 local terms energy: -202.296166 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.250000 Total energy: -551.794317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794317 (E_RNA) where: Base-Base interactions energy: -364.352 where: short stacking energy: -146.745 Base-Backbone interact. energy: 1.995 local terms energy: -189.437257 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -38.078 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -439.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.040505 (E_RNA) where: Base-Base interactions energy: -251.852 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.570 local terms energy: -186.619117 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -209.724067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.724067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.724067 (E_RNA) where: Base-Base interactions energy: -86.847 where: short stacking energy: -69.188 Base-Backbone interact. energy: 5.733 local terms energy: -128.610557 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: 3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -935.907017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.907017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.907017 (E_RNA) where: Base-Base interactions energy: -642.190 where: short stacking energy: -272.769 Base-Backbone interact. energy: -0.863 local terms energy: -292.854258 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 0.950000 Total energy: -899.947426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.947426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.947426 (E_RNA) where: Base-Base interactions energy: -627.078 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.632 local terms energy: -272.237345 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -842.266970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.266970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.266970 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -252.127 Base-Backbone interact. energy: 0.483 local terms energy: -276.468976 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.050000 Total energy: -854.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.929345 (E_RNA) where: Base-Base interactions energy: -593.820 where: short stacking energy: -255.058 Base-Backbone interact. energy: -0.002 local terms energy: -261.107483 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -79.348 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -793.680224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.680224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.680224 (E_RNA) where: Base-Base interactions energy: -549.945 where: short stacking energy: -240.223 Base-Backbone interact. energy: -0.751 local terms energy: -242.983903 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -774.104413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.104413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.104413 (E_RNA) where: Base-Base interactions energy: -511.384 where: short stacking energy: -210.843 Base-Backbone interact. energy: -2.054 local terms energy: -260.666433 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -578.284738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284738 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.552 local terms energy: -211.719956 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.250000 Total energy: -560.556666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556666 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -161.682 Base-Backbone interact. energy: -1.455 local terms energy: -202.565866 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -48.666 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -422.198993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.198993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.198993 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -134.086 Base-Backbone interact. energy: -1.475 local terms energy: -158.831222 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -239.181074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.181074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.181074 (E_RNA) where: Base-Base interactions energy: -112.948 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.671 local terms energy: -125.562373 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -930.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.484648 (E_RNA) where: Base-Base interactions energy: -638.460 where: short stacking energy: -261.612 Base-Backbone interact. energy: -0.545 local terms energy: -291.479029 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 0.950000 Total energy: -900.138856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.138856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.138856 (E_RNA) where: Base-Base interactions energy: -625.393 where: short stacking energy: -257.240 Base-Backbone interact. energy: -1.737 local terms energy: -273.008373 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -80.292 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -851.359982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.359982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.359982 (E_RNA) where: Base-Base interactions energy: -598.025 where: short stacking energy: -260.057 Base-Backbone interact. energy: -0.423 local terms energy: -252.911999 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -841.296606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.296606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.296606 (E_RNA) where: Base-Base interactions energy: -572.047 where: short stacking energy: -252.183 Base-Backbone interact. energy: -0.761 local terms energy: -268.489038 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.100000 Total energy: -763.243494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.243494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243494 (E_RNA) where: Base-Base interactions energy: -525.980 where: short stacking energy: -213.242 Base-Backbone interact. energy: 2.447 local terms energy: -239.710861 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -748.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.307554 (E_RNA) where: Base-Base interactions energy: -512.364 where: short stacking energy: -211.766 Base-Backbone interact. energy: -0.611 local terms energy: -235.332410 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.200000 Total energy: -608.718326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718326 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.537 local terms energy: -205.239900 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.260720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260720 (E_RNA) where: Base-Base interactions energy: -336.821 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.838 local terms energy: -203.602123 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -396.741848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.741848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.741848 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.459 local terms energy: -185.365775 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -210.296029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.296029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.296029 (E_RNA) where: Base-Base interactions energy: -75.297 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.761 local terms energy: -134.238464 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -923.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.685292 (E_RNA) where: Base-Base interactions energy: -646.968 where: short stacking energy: -260.499 Base-Backbone interact. energy: -0.505 local terms energy: -276.212125 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -889.727590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.727590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.727590 (E_RNA) where: Base-Base interactions energy: -626.575 where: short stacking energy: -259.819 Base-Backbone interact. energy: -1.126 local terms energy: -262.027049 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -81.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -858.049982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.049982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.049982 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -243.304 Base-Backbone interact. energy: 2.478 local terms energy: -273.590273 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -824.619717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.619717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.619717 (E_RNA) where: Base-Base interactions energy: -577.594 where: short stacking energy: -241.369 Base-Backbone interact. energy: -0.009 local terms energy: -247.016561 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -78.643 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -814.822962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.822962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.822962 (E_RNA) where: Base-Base interactions energy: -565.968 where: short stacking energy: -222.226 Base-Backbone interact. energy: 1.708 local terms energy: -250.563261 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -774.690678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.690678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.690678 (E_RNA) where: Base-Base interactions energy: -523.529 where: short stacking energy: -217.175 Base-Backbone interact. energy: 1.957 local terms energy: -253.118265 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.200000 Total energy: -589.947256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947256 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -141.787 Base-Backbone interact. energy: 0.848 local terms energy: -211.387430 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.250000 Total energy: -539.866346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866346 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.103 local terms energy: -196.629365 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -385.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.556235 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -119.909 Base-Backbone interact. energy: -2.518 local terms energy: -146.056713 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -223.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.966415 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -64.987 Base-Backbone interact. energy: -1.064 local terms energy: -148.268989 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: 5.160 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -908.519401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.519401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.519401 (E_RNA) where: Base-Base interactions energy: -615.292 where: short stacking energy: -248.974 Base-Backbone interact. energy: -0.227 local terms energy: -293.000375 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -81.485 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -902.097638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.097638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.097638 (E_RNA) where: Base-Base interactions energy: -642.942 where: short stacking energy: -259.672 Base-Backbone interact. energy: 1.197 local terms energy: -260.353489 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -80.388 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.000000 Total energy: -848.238306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.238306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.238306 (E_RNA) where: Base-Base interactions energy: -587.430 where: short stacking energy: -257.228 Base-Backbone interact. energy: -1.428 local terms energy: -259.379974 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -817.870199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.870199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.870199 (E_RNA) where: Base-Base interactions energy: -563.149 where: short stacking energy: -236.972 Base-Backbone interact. energy: -0.828 local terms energy: -253.893736 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -68.173 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: 434 Temperature: 1.100000 Total energy: -766.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.714173 (E_RNA) where: Base-Base interactions energy: -522.153 where: short stacking energy: -222.461 Base-Backbone interact. energy: 0.569 local terms energy: -245.130006 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -732.697479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.697479 (E_RNA) where: Base-Base interactions energy: -503.486 where: short stacking energy: -213.103 Base-Backbone interact. energy: 5.459 local terms energy: -234.670232 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.200000 Total energy: -577.930250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930250 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -180.500 Base-Backbone interact. energy: 5.443 local terms energy: -204.202078 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.250000 Total energy: -550.784354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.784354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784354 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.754 local terms energy: -201.529026 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -352.801825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.801825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.801825 (E_RNA) where: Base-Base interactions energy: -219.614 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.165 local terms energy: -133.022488 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -219.081651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.081651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.081651 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.873 local terms energy: -152.644617 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -918.485552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.485552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.485552 (E_RNA) where: Base-Base interactions energy: -637.968 where: short stacking energy: -278.132 Base-Backbone interact. energy: -0.389 local terms energy: -280.127988 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -902.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.851166 (E_RNA) where: Base-Base interactions energy: -621.341 where: short stacking energy: -268.327 Base-Backbone interact. energy: 1.452 local terms energy: -282.962342 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.000000 Total energy: -842.878827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.878827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.878827 (E_RNA) where: Base-Base interactions energy: -572.069 where: short stacking energy: -237.620 Base-Backbone interact. energy: -1.661 local terms energy: -269.148436 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -77.158 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -791.553339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.553339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.553339 (E_RNA) where: Base-Base interactions energy: -530.939 where: short stacking energy: -230.478 Base-Backbone interact. energy: 0.283 local terms energy: -260.897178 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -831.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.179426 (E_RNA) where: Base-Base interactions energy: -578.445 where: short stacking energy: -247.170 Base-Backbone interact. energy: -0.424 local terms energy: -252.310446 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -800.201213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.201213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.201213 (E_RNA) where: Base-Base interactions energy: -551.062 where: short stacking energy: -229.629 Base-Backbone interact. energy: -0.329 local terms energy: -248.810468 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -75.454 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.200000 Total energy: -587.416074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416074 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.822 local terms energy: -215.932208 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -534.695501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.695501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695501 (E_RNA) where: Base-Base interactions energy: -339.603 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.019 local terms energy: -195.073575 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -395.142560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.142560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.142560 (E_RNA) where: Base-Base interactions energy: -213.614 where: short stacking energy: -104.674 Base-Backbone interact. energy: 0.140 local terms energy: -181.669006 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -209.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144117 (E_RNA) where: Base-Base interactions energy: -63.276 where: short stacking energy: -62.258 Base-Backbone interact. energy: 3.331 local terms energy: -149.198994 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -918.810765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.810765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.810765 (E_RNA) where: Base-Base interactions energy: -635.158 where: short stacking energy: -272.664 Base-Backbone interact. energy: 0.941 local terms energy: -284.593271 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -83.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -902.991435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.991435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.991435 (E_RNA) where: Base-Base interactions energy: -619.140 where: short stacking energy: -264.111 Base-Backbone interact. energy: -0.434 local terms energy: -283.417228 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -79.487 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -844.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.253717 (E_RNA) where: Base-Base interactions energy: -577.888 where: short stacking energy: -237.618 Base-Backbone interact. energy: -1.253 local terms energy: -265.113502 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -72.345 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.050000 Total energy: -786.228938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.228938 (E_RNA) where: Base-Base interactions energy: -525.923 where: short stacking energy: -217.673 Base-Backbone interact. energy: 1.604 local terms energy: -261.909585 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -828.964341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.964341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.964341 (E_RNA) where: Base-Base interactions energy: -563.521 where: short stacking energy: -227.278 Base-Backbone interact. energy: -0.242 local terms energy: -265.201598 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -829.061542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.061542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.061542 (E_RNA) where: Base-Base interactions energy: -558.380 where: short stacking energy: -237.618 Base-Backbone interact. energy: -0.221 local terms energy: -270.460023 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.200000 Total energy: -536.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574870 (E_RNA) where: Base-Base interactions energy: -341.198 where: short stacking energy: -148.591 Base-Backbone interact. energy: -1.472 local terms energy: -193.904717 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.250000 Total energy: -574.836552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836552 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.479 local terms energy: -209.441114 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -402.103912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.103912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.103912 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -105.391 Base-Backbone interact. energy: 1.278 local terms energy: -173.698874 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -220.962908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.962908 (E_RNA) where: Base-Base interactions energy: -83.650 where: short stacking energy: -82.187 Base-Backbone interact. energy: -0.292 local terms energy: -137.021609 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -911.607974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.607974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.607974 (E_RNA) where: Base-Base interactions energy: -620.589 where: short stacking energy: -268.401 Base-Backbone interact. energy: -0.719 local terms energy: -290.300488 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -85.382 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 0.950000 Total energy: -887.275817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.275817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.275817 (E_RNA) where: Base-Base interactions energy: -618.338 where: short stacking energy: -248.035 Base-Backbone interact. energy: -0.406 local terms energy: -268.531616 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -904.741149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.741149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.741149 (E_RNA) where: Base-Base interactions energy: -630.711 where: short stacking energy: -259.572 Base-Backbone interact. energy: 1.102 local terms energy: -275.132037 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -791.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.948342 (E_RNA) where: Base-Base interactions energy: -522.009 where: short stacking energy: -235.626 Base-Backbone interact. energy: -0.737 local terms energy: -269.202590 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -811.556537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.556537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556537 (E_RNA) where: Base-Base interactions energy: -566.237 where: short stacking energy: -227.196 Base-Backbone interact. energy: -0.490 local terms energy: -244.829450 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -817.640158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.640158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.640158 (E_RNA) where: Base-Base interactions energy: -581.200 where: short stacking energy: -254.922 Base-Backbone interact. energy: -0.055 local terms energy: -236.385458 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.200000 Total energy: -554.636412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636412 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.123 local terms energy: -211.662971 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.250000 Total energy: -556.702370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702370 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -154.533 Base-Backbone interact. energy: -1.179 local terms energy: -202.260698 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -40.099 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -416.351687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.351687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.351687 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -140.604 Base-Backbone interact. energy: 1.672 local terms energy: -165.381962 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -218.357605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.357605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357605 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -49.191 Base-Backbone interact. energy: 1.403 local terms energy: -135.183138 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 0.900000 Total energy: -878.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.861860 (E_RNA) where: Base-Base interactions energy: -597.699 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.680 local terms energy: -279.483187 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -878.282433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.282433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.282433 (E_RNA) where: Base-Base interactions energy: -612.636 where: short stacking energy: -260.719 Base-Backbone interact. energy: -0.323 local terms energy: -265.322909 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -859.548867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.548867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.548867 (E_RNA) where: Base-Base interactions energy: -584.556 where: short stacking energy: -255.766 Base-Backbone interact. energy: -1.354 local terms energy: -273.639056 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.050000 Total energy: -798.161167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.161167 (E_RNA) where: Base-Base interactions energy: -550.512 where: short stacking energy: -212.893 Base-Backbone interact. energy: -2.350 local terms energy: -245.298790 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -817.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.666352 (E_RNA) where: Base-Base interactions energy: -561.663 where: short stacking energy: -245.601 Base-Backbone interact. energy: -0.389 local terms energy: -255.614992 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -78.111 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -783.193207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.193207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.193207 (E_RNA) where: Base-Base interactions energy: -532.930 where: short stacking energy: -222.807 Base-Backbone interact. energy: 2.455 local terms energy: -252.717811 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.200000 Total energy: -560.525295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525295 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.518 local terms energy: -200.338804 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -545.828525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828525 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.353 local terms energy: -195.636035 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -405.181378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.181378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181378 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -111.285 Base-Backbone interact. energy: -3.248 local terms energy: -179.006286 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -212.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159693 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.789 local terms energy: -148.211151 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: 9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -876.759353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.759353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.759353 (E_RNA) where: Base-Base interactions energy: -609.585 where: short stacking energy: -247.333 Base-Backbone interact. energy: -0.758 local terms energy: -266.416049 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -894.380137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.380137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.380137 (E_RNA) where: Base-Base interactions energy: -621.604 where: short stacking energy: -272.153 Base-Backbone interact. energy: -1.327 local terms energy: -271.448751 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.000000 Total energy: -840.695965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.695965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.695965 (E_RNA) where: Base-Base interactions energy: -583.381 where: short stacking energy: -249.055 Base-Backbone interact. energy: -0.422 local terms energy: -256.892979 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -838.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.839567 (E_RNA) where: Base-Base interactions energy: -603.491 where: short stacking energy: -259.869 Base-Backbone interact. energy: -1.996 local terms energy: -233.352945 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -76.202 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -805.538576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.538576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.538576 (E_RNA) where: Base-Base interactions energy: -544.933 where: short stacking energy: -228.123 Base-Backbone interact. energy: -0.695 local terms energy: -259.909969 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -755.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.790063 (E_RNA) where: Base-Base interactions energy: -520.058 where: short stacking energy: -225.063 Base-Backbone interact. energy: -1.542 local terms energy: -234.190281 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.200000 Total energy: -569.228358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228358 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -170.343 Base-Backbone interact. energy: -1.220 local terms energy: -218.233383 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.250000 Total energy: -546.946769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946769 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -162.621 Base-Backbone interact. energy: -1.014 local terms energy: -196.860917 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -361.363880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.363880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.363880 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -109.835 Base-Backbone interact. energy: 0.942 local terms energy: -149.363442 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -224.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.649573 (E_RNA) where: Base-Base interactions energy: -80.416 where: short stacking energy: -67.759 Base-Backbone interact. energy: 2.699 local terms energy: -146.932230 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -919.552732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.552732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.552732 (E_RNA) where: Base-Base interactions energy: -632.276 where: short stacking energy: -272.377 Base-Backbone interact. energy: -0.843 local terms energy: -286.434196 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -82.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -865.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.202099 (E_RNA) where: Base-Base interactions energy: -596.847 where: short stacking energy: -249.281 Base-Backbone interact. energy: -1.139 local terms energy: -267.216121 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -855.805856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.805856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.805856 (E_RNA) where: Base-Base interactions energy: -582.009 where: short stacking energy: -245.198 Base-Backbone interact. energy: 1.356 local terms energy: -275.152676 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -78.124 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.050000 Total energy: -832.495066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.495066 (E_RNA) where: Base-Base interactions energy: -582.145 where: short stacking energy: -238.906 Base-Backbone interact. energy: -1.024 local terms energy: -249.325624 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.100000 Total energy: -797.910019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.910019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.910019 (E_RNA) where: Base-Base interactions energy: -551.431 where: short stacking energy: -217.175 Base-Backbone interact. energy: 0.073 local terms energy: -246.552271 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -770.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.102782 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -232.294 Base-Backbone interact. energy: -0.313 local terms energy: -250.183185 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.200000 Total energy: -581.876948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876948 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -172.232 Base-Backbone interact. energy: 0.059 local terms energy: -204.850688 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.795 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -573.860149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860149 (E_RNA) where: Base-Base interactions energy: -382.733 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.935 local terms energy: -190.192600 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -353.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.877727 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.188 local terms energy: -138.447924 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -212.473853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473853 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -47.138 Base-Backbone interact. energy: -2.020 local terms energy: -155.594763 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: 6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -921.954790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.954790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.954790 (E_RNA) where: Base-Base interactions energy: -641.888 where: short stacking energy: -266.275 Base-Backbone interact. energy: -0.327 local terms energy: -279.739633 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -86.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -872.399112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.399112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.399112 (E_RNA) where: Base-Base interactions energy: -591.213 where: short stacking energy: -244.761 Base-Backbone interact. energy: -1.654 local terms energy: -279.532357 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -888.343447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.343447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.343447 (E_RNA) where: Base-Base interactions energy: -621.766 where: short stacking energy: -271.315 Base-Backbone interact. energy: -0.189 local terms energy: -266.387815 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -847.197111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.197111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.197111 (E_RNA) where: Base-Base interactions energy: -580.242 where: short stacking energy: -250.353 Base-Backbone interact. energy: 1.159 local terms energy: -268.114350 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.100000 Total energy: -818.127815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.127815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.127815 (E_RNA) where: Base-Base interactions energy: -574.580 where: short stacking energy: -236.120 Base-Backbone interact. energy: -0.924 local terms energy: -242.623931 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -762.098495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098495 (E_RNA) where: Base-Base interactions energy: -512.271 where: short stacking energy: -214.625 Base-Backbone interact. energy: -0.646 local terms energy: -249.181245 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.200000 Total energy: -571.979230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979230 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -173.443 Base-Backbone interact. energy: -1.498 local terms energy: -221.753138 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.250000 Total energy: -586.137035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137035 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -172.296 Base-Backbone interact. energy: -1.250 local terms energy: -195.129051 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -357.272217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.272217 (E_RNA) where: Base-Base interactions energy: -185.793 where: short stacking energy: -104.102 Base-Backbone interact. energy: 0.391 local terms energy: -171.869758 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -213.153762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153762 (E_RNA) where: Base-Base interactions energy: -72.425 where: short stacking energy: -54.925 Base-Backbone interact. energy: -1.422 local terms energy: -139.306522 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: 8.315 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 0.900000 Total energy: -906.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.153756 (E_RNA) where: Base-Base interactions energy: -607.977 where: short stacking energy: -258.382 Base-Backbone interact. energy: -1.380 local terms energy: -296.796994 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -897.007893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.007893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.007893 (E_RNA) where: Base-Base interactions energy: -632.794 where: short stacking energy: -278.842 Base-Backbone interact. energy: -2.367 local terms energy: -261.847385 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -843.141585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.141585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.141585 (E_RNA) where: Base-Base interactions energy: -591.656 where: short stacking energy: -247.208 Base-Backbone interact. energy: -0.302 local terms energy: -251.183735 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -78.275 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -859.954051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.954051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.954051 (E_RNA) where: Base-Base interactions energy: -594.014 where: short stacking energy: -243.103 Base-Backbone interact. energy: -1.802 local terms energy: -264.138776 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.100000 Total energy: -769.196611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.196611 (E_RNA) where: Base-Base interactions energy: -512.926 where: short stacking energy: -221.495 Base-Backbone interact. energy: 0.821 local terms energy: -257.091090 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -787.273230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.273230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.273230 (E_RNA) where: Base-Base interactions energy: -540.782 where: short stacking energy: -215.323 Base-Backbone interact. energy: 2.649 local terms energy: -249.139835 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.200000 Total energy: -635.434101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.434101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.434101 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -207.306 Base-Backbone interact. energy: 2.382 local terms energy: -205.135516 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -54.106 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -535.116697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116697 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.559 local terms energy: -197.329076 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -343.247688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.247688 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.815 local terms energy: -155.294769 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -208.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.080455 (E_RNA) where: Base-Base interactions energy: -89.292 where: short stacking energy: -56.309 Base-Backbone interact. energy: 3.535 local terms energy: -122.323244 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: 7.066 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 0.900000 Total energy: -889.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.816133 (E_RNA) where: Base-Base interactions energy: -608.522 where: short stacking energy: -261.300 Base-Backbone interact. energy: -1.438 local terms energy: -279.855418 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -83.865 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -881.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.337024 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -254.884 Base-Backbone interact. energy: -2.564 local terms energy: -280.910336 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -83.275 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -893.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.563794 (E_RNA) where: Base-Base interactions energy: -625.583 where: short stacking energy: -273.854 Base-Backbone interact. energy: -0.566 local terms energy: -267.414645 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -85.561 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.050000 Total energy: -846.741038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.741038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.741038 (E_RNA) where: Base-Base interactions energy: -597.230 where: short stacking energy: -244.976 Base-Backbone interact. energy: -0.737 local terms energy: -248.773627 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.100000 Total energy: -783.418583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.418583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.418583 (E_RNA) where: Base-Base interactions energy: -522.002 where: short stacking energy: -237.444 Base-Backbone interact. energy: -0.285 local terms energy: -261.131883 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -791.356091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.356091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.356091 (E_RNA) where: Base-Base interactions energy: -546.619 where: short stacking energy: -208.409 Base-Backbone interact. energy: -1.107 local terms energy: -243.629750 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.200000 Total energy: -611.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737572 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -168.098 Base-Backbone interact. energy: -2.792 local terms energy: -223.076205 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.250000 Total energy: -520.087969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.087969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087969 (E_RNA) where: Base-Base interactions energy: -321.214 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.044 local terms energy: -198.917896 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -352.239059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.239059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.239059 (E_RNA) where: Base-Base interactions energy: -205.228 where: short stacking energy: -111.477 Base-Backbone interact. energy: 0.460 local terms energy: -147.471879 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -221.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.617805 (E_RNA) where: Base-Base interactions energy: -83.390 where: short stacking energy: -65.205 Base-Backbone interact. energy: 3.698 local terms energy: -141.926178 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -890.714981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.714981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.714981 (E_RNA) where: Base-Base interactions energy: -629.963 where: short stacking energy: -258.487 Base-Backbone interact. energy: -0.678 local terms energy: -260.073626 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -873.924124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.924124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.924124 (E_RNA) where: Base-Base interactions energy: -602.409 where: short stacking energy: -266.373 Base-Backbone interact. energy: -0.954 local terms energy: -270.560355 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.000000 Total energy: -886.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.208082 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -254.319 Base-Backbone interact. energy: -1.368 local terms energy: -283.951691 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.050000 Total energy: -864.187511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.187511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.187511 (E_RNA) where: Base-Base interactions energy: -581.630 where: short stacking energy: -233.081 Base-Backbone interact. energy: -0.809 local terms energy: -281.748650 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -768.193360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.193360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.193360 (E_RNA) where: Base-Base interactions energy: -512.358 where: short stacking energy: -219.936 Base-Backbone interact. energy: -0.284 local terms energy: -255.552216 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -776.594061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.594061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.594061 (E_RNA) where: Base-Base interactions energy: -531.540 where: short stacking energy: -219.412 Base-Backbone interact. energy: -1.989 local terms energy: -243.065013 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -670.225618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.225618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.225618 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -183.962 Base-Backbone interact. energy: -1.097 local terms energy: -220.885106 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.250000 Total energy: -502.740344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740344 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -156.089 Base-Backbone interact. energy: 0.304 local terms energy: -195.368811 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -312.521243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.521243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.521243 (E_RNA) where: Base-Base interactions energy: -143.010 where: short stacking energy: -83.149 Base-Backbone interact. energy: -1.306 local terms energy: -168.205816 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -202.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.123963 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.139 local terms energy: -152.781436 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: 2.045 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 0.900000 Total energy: -878.751269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.751269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.751269 (E_RNA) where: Base-Base interactions energy: -607.304 where: short stacking energy: -245.924 Base-Backbone interact. energy: -0.824 local terms energy: -270.623565 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -847.467509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.467509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.467509 (E_RNA) where: Base-Base interactions energy: -584.161 where: short stacking energy: -242.856 Base-Backbone interact. energy: -0.881 local terms energy: -262.424943 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.000000 Total energy: -891.761009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.761009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.761009 (E_RNA) where: Base-Base interactions energy: -612.870 where: short stacking energy: -259.941 Base-Backbone interact. energy: -0.719 local terms energy: -278.171569 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -78.553 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.050000 Total energy: -845.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.030490 (E_RNA) where: Base-Base interactions energy: -571.902 where: short stacking energy: -243.506 Base-Backbone interact. energy: -0.694 local terms energy: -272.434622 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -73.157 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -818.692224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.692224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692224 (E_RNA) where: Base-Base interactions energy: -553.215 where: short stacking energy: -231.301 Base-Backbone interact. energy: -0.298 local terms energy: -265.179178 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -757.053624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.053624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.053624 (E_RNA) where: Base-Base interactions energy: -523.137 where: short stacking energy: -206.523 Base-Backbone interact. energy: -0.757 local terms energy: -233.159570 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -661.586771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.586771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.586771 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -189.998 Base-Backbone interact. energy: -1.257 local terms energy: -209.328136 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -480.923294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.923294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923294 (E_RNA) where: Base-Base interactions energy: -298.436 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.762 local terms energy: -181.725243 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -288.837010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837010 (E_RNA) where: Base-Base interactions energy: -138.387 where: short stacking energy: -83.842 Base-Backbone interact. energy: 0.049 local terms energy: -150.498811 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -201.122873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.122873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.122873 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -63.440 Base-Backbone interact. energy: 0.170 local terms energy: -118.065630 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 6.382 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 0.900000 Total energy: -883.736731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.736731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.736731 (E_RNA) where: Base-Base interactions energy: -620.212 where: short stacking energy: -247.978 Base-Backbone interact. energy: -0.658 local terms energy: -262.867012 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -869.163015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.163015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.163015 (E_RNA) where: Base-Base interactions energy: -601.406 where: short stacking energy: -263.798 Base-Backbone interact. energy: 1.636 local terms energy: -269.393298 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.000000 Total energy: -888.500453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.500453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.500453 (E_RNA) where: Base-Base interactions energy: -611.841 where: short stacking energy: -263.001 Base-Backbone interact. energy: 1.428 local terms energy: -278.087487 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -82.628 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.050000 Total energy: -841.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.385833 (E_RNA) where: Base-Base interactions energy: -590.617 where: short stacking energy: -251.924 Base-Backbone interact. energy: 1.741 local terms energy: -252.509731 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.100000 Total energy: -808.299522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.299522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.299522 (E_RNA) where: Base-Base interactions energy: -539.663 where: short stacking energy: -237.558 Base-Backbone interact. energy: -1.088 local terms energy: -267.548830 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -81.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -737.088088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.088088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.088088 (E_RNA) where: Base-Base interactions energy: -498.504 where: short stacking energy: -199.761 Base-Backbone interact. energy: -0.940 local terms energy: -237.643929 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.200000 Total energy: -675.376552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.376552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.376552 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.568 local terms energy: -221.195129 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.250000 Total energy: -493.989954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989954 (E_RNA) where: Base-Base interactions energy: -303.514 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.536 local terms energy: -189.939818 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -32.108 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -304.403063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403063 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -85.174 Base-Backbone interact. energy: -1.736 local terms energy: -135.965876 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -206.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.956064 (E_RNA) where: Base-Base interactions energy: -85.073 where: short stacking energy: -71.844 Base-Backbone interact. energy: 2.156 local terms energy: -124.038923 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: 10.861 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 0.900000 Total energy: -890.788395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.788395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.788395 (E_RNA) where: Base-Base interactions energy: -611.248 where: short stacking energy: -248.922 Base-Backbone interact. energy: 0.158 local terms energy: -279.698500 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 0.950000 Total energy: -881.367364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.367364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.367364 (E_RNA) where: Base-Base interactions energy: -618.999 where: short stacking energy: -261.167 Base-Backbone interact. energy: 0.179 local terms energy: -262.547394 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -847.371912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.371912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.371912 (E_RNA) where: Base-Base interactions energy: -574.215 where: short stacking energy: -250.482 Base-Backbone interact. energy: 0.611 local terms energy: -273.767117 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -83.666 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -834.137670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.137670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.137670 (E_RNA) where: Base-Base interactions energy: -580.663 where: short stacking energy: -225.707 Base-Backbone interact. energy: -1.315 local terms energy: -252.159357 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -789.974055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.974055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.974055 (E_RNA) where: Base-Base interactions energy: -550.248 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.993 local terms energy: -238.732448 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -750.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.571151 (E_RNA) where: Base-Base interactions energy: -510.593 where: short stacking energy: -216.040 Base-Backbone interact. energy: -0.608 local terms energy: -239.370343 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -686.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.365960 (E_RNA) where: Base-Base interactions energy: -460.313 where: short stacking energy: -207.069 Base-Backbone interact. energy: -0.960 local terms energy: -225.093215 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -498.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281251 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.432 local terms energy: -190.837134 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -347.791241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.791241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791241 (E_RNA) where: Base-Base interactions energy: -188.815 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.497 local terms energy: -158.478991 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -231.911493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.911493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.911493 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -52.099 Base-Backbone interact. energy: 0.928 local terms energy: -140.813702 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -913.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.716539 (E_RNA) where: Base-Base interactions energy: -634.391 where: short stacking energy: -275.405 Base-Backbone interact. energy: -1.460 local terms energy: -277.866079 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 0.950000 Total energy: -874.051180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.051180 (E_RNA) where: Base-Base interactions energy: -596.813 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.282 local terms energy: -276.956645 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.000000 Total energy: -848.730010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.730010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.730010 (E_RNA) where: Base-Base interactions energy: -587.749 where: short stacking energy: -247.216 Base-Backbone interact. energy: -0.487 local terms energy: -260.494938 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -70.275 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -833.030850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.030850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.030850 (E_RNA) where: Base-Base interactions energy: -564.745 where: short stacking energy: -242.746 Base-Backbone interact. energy: 0.968 local terms energy: -269.253799 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -75.077 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: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -783.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.703365 (E_RNA) where: Base-Base interactions energy: -544.454 where: short stacking energy: -221.527 Base-Backbone interact. energy: -2.774 local terms energy: -236.475879 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -751.512742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.512742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.512742 (E_RNA) where: Base-Base interactions energy: -501.854 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.775 local terms energy: -248.883525 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -60.099 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -685.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.441407 (E_RNA) where: Base-Base interactions energy: -463.988 where: short stacking energy: -191.419 Base-Backbone interact. energy: -0.489 local terms energy: -220.964779 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.250000 Total energy: -501.980795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980795 (E_RNA) where: Base-Base interactions energy: -296.675 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.752 local terms energy: -204.554033 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -30.034 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -294.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.353962 (E_RNA) where: Base-Base interactions energy: -145.847 where: short stacking energy: -74.408 Base-Backbone interact. energy: 0.099 local terms energy: -148.606264 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -2.595 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -280.880977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.880977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.880977 (E_RNA) where: Base-Base interactions energy: -130.176 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.027 local terms energy: -150.677432 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -905.242515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.242515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.242515 (E_RNA) where: Base-Base interactions energy: -615.827 where: short stacking energy: -266.605 Base-Backbone interact. energy: -0.404 local terms energy: -289.011489 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -86.803 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -873.327081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.327081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.327081 (E_RNA) where: Base-Base interactions energy: -605.230 where: short stacking energy: -233.304 Base-Backbone interact. energy: -1.604 local terms energy: -266.493377 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.000000 Total energy: -840.856999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.856999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.856999 (E_RNA) where: Base-Base interactions energy: -603.308 where: short stacking energy: -247.855 Base-Backbone interact. energy: -0.382 local terms energy: -237.166953 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -832.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.743900 (E_RNA) where: Base-Base interactions energy: -567.544 where: short stacking energy: -236.736 Base-Backbone interact. energy: -0.567 local terms energy: -264.632776 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.100000 Total energy: -791.714017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.714017 (E_RNA) where: Base-Base interactions energy: -543.424 where: short stacking energy: -231.942 Base-Backbone interact. energy: 0.593 local terms energy: -248.882364 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -750.468033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.468033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.468033 (E_RNA) where: Base-Base interactions energy: -502.564 where: short stacking energy: -231.004 Base-Backbone interact. energy: -2.200 local terms energy: -245.703247 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.200000 Total energy: -684.404985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.404985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.404985 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -191.909 Base-Backbone interact. energy: 0.710 local terms energy: -232.991591 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -516.411874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411874 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.772 local terms energy: -190.783650 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -338.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829172 (E_RNA) where: Base-Base interactions energy: -169.542 where: short stacking energy: -99.856 Base-Backbone interact. energy: 0.586 local terms energy: -169.873363 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -297.493881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.493881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.493881 (E_RNA) where: Base-Base interactions energy: -139.399 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.501 local terms energy: -157.593543 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: 6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -901.779697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.779697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.779697 (E_RNA) where: Base-Base interactions energy: -608.597 where: short stacking energy: -264.819 Base-Backbone interact. energy: -0.645 local terms energy: -292.538396 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -81.158 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: 450 Temperature: 0.950000 Total energy: -871.259486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.259486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.259486 (E_RNA) where: Base-Base interactions energy: -602.944 where: short stacking energy: -246.411 Base-Backbone interact. energy: -2.124 local terms energy: -266.191651 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -75.029 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -833.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.403404 (E_RNA) where: Base-Base interactions energy: -577.793 where: short stacking energy: -248.050 Base-Backbone interact. energy: -0.764 local terms energy: -254.847034 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -76.335 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.050000 Total energy: -811.868297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.868297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.868297 (E_RNA) where: Base-Base interactions energy: -548.148 where: short stacking energy: -242.693 Base-Backbone interact. energy: -0.311 local terms energy: -263.410038 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.100000 Total energy: -806.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.858950 (E_RNA) where: Base-Base interactions energy: -567.037 where: short stacking energy: -248.732 Base-Backbone interact. energy: -0.124 local terms energy: -239.697781 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -773.792986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.792986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.792986 (E_RNA) where: Base-Base interactions energy: -540.686 where: short stacking energy: -214.833 Base-Backbone interact. energy: -0.680 local terms energy: -232.426345 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -684.147671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.147671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.147671 (E_RNA) where: Base-Base interactions energy: -475.749 where: short stacking energy: -199.395 Base-Backbone interact. energy: -0.564 local terms energy: -207.834933 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.250000 Total energy: -544.303932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303932 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.608 local terms energy: -193.821083 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -34.925 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -317.889466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889466 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -74.503 Base-Backbone interact. energy: 5.225 local terms energy: -143.347165 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: 3.195 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -273.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.674076 (E_RNA) where: Base-Base interactions energy: -138.526 where: short stacking energy: -90.184 Base-Backbone interact. energy: 0.001 local terms energy: -135.149514 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -903.718818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.718818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.718818 (E_RNA) where: Base-Base interactions energy: -625.844 where: short stacking energy: -268.482 Base-Backbone interact. energy: -0.590 local terms energy: -277.284770 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -81.725 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 0.950000 Total energy: -851.973915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.973915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.973915 (E_RNA) where: Base-Base interactions energy: -590.363 where: short stacking energy: -241.428 Base-Backbone interact. energy: -2.190 local terms energy: -259.420871 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -843.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.836751 (E_RNA) where: Base-Base interactions energy: -579.146 where: short stacking energy: -261.865 Base-Backbone interact. energy: -1.191 local terms energy: -263.499651 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.050000 Total energy: -841.421883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.421883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.421883 (E_RNA) where: Base-Base interactions energy: -582.937 where: short stacking energy: -237.415 Base-Backbone interact. energy: -0.217 local terms energy: -258.267764 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -78.158 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: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -799.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.987212 (E_RNA) where: Base-Base interactions energy: -531.338 where: short stacking energy: -234.035 Base-Backbone interact. energy: 0.344 local terms energy: -268.993182 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -763.618999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.618999 (E_RNA) where: Base-Base interactions energy: -524.505 where: short stacking energy: -228.790 Base-Backbone interact. energy: -0.867 local terms energy: -238.247194 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -73.943 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.200000 Total energy: -651.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.855875 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -176.909 Base-Backbone interact. energy: -2.027 local terms energy: -226.445357 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -531.591772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591772 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.545 local terms energy: -187.392643 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -329.777445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.777445 (E_RNA) where: Base-Base interactions energy: -154.901 where: short stacking energy: -94.067 Base-Backbone interact. energy: -1.029 local terms energy: -173.846701 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -268.440945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.440945 (E_RNA) where: Base-Base interactions energy: -134.030 where: short stacking energy: -78.676 Base-Backbone interact. energy: 0.819 local terms energy: -135.228996 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -915.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.167157 (E_RNA) where: Base-Base interactions energy: -623.625 where: short stacking energy: -268.862 Base-Backbone interact. energy: 0.648 local terms energy: -292.189750 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -89.581 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 0.950000 Total energy: -874.987438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.987438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.987438 (E_RNA) where: Base-Base interactions energy: -596.650 where: short stacking energy: -239.320 Base-Backbone interact. energy: -1.589 local terms energy: -276.748264 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -843.704317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.704317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.704317 (E_RNA) where: Base-Base interactions energy: -591.641 where: short stacking energy: -242.090 Base-Backbone interact. energy: -0.755 local terms energy: -251.307569 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -862.538932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.538932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.538932 (E_RNA) where: Base-Base interactions energy: -610.294 where: short stacking energy: -254.718 Base-Backbone interact. energy: 0.552 local terms energy: -252.796798 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.100000 Total energy: -763.866685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.866685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.866685 (E_RNA) where: Base-Base interactions energy: -506.949 where: short stacking energy: -224.235 Base-Backbone interact. energy: -1.666 local terms energy: -255.251278 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -752.822064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.822064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.822064 (E_RNA) where: Base-Base interactions energy: -502.078 where: short stacking energy: -225.505 Base-Backbone interact. energy: -0.745 local terms energy: -249.998665 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -656.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.998256 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -188.470 Base-Backbone interact. energy: 0.733 local terms energy: -209.130250 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -575.308147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308147 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -168.792 Base-Backbone interact. energy: 0.273 local terms energy: -211.392196 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -311.626401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.626401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.626401 (E_RNA) where: Base-Base interactions energy: -153.530 where: short stacking energy: -87.419 Base-Backbone interact. energy: -1.147 local terms energy: -156.949447 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -255.393313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.393313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.393313 (E_RNA) where: Base-Base interactions energy: -112.366 where: short stacking energy: -67.789 Base-Backbone interact. energy: -1.662 local terms energy: -141.365061 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: 10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -901.265884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.265884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.265884 (E_RNA) where: Base-Base interactions energy: -608.074 where: short stacking energy: -261.366 Base-Backbone interact. energy: -0.547 local terms energy: -292.645334 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -871.324454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.324454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.324454 (E_RNA) where: Base-Base interactions energy: -594.490 where: short stacking energy: -261.249 Base-Backbone interact. energy: -0.489 local terms energy: -276.346067 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -845.740005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.740005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.740005 (E_RNA) where: Base-Base interactions energy: -577.935 where: short stacking energy: -252.527 Base-Backbone interact. energy: -1.152 local terms energy: -266.653343 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -862.773834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.773834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.773834 (E_RNA) where: Base-Base interactions energy: -603.761 where: short stacking energy: -260.947 Base-Backbone interact. energy: 0.361 local terms energy: -259.373406 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.100000 Total energy: -775.715003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.715003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.715003 (E_RNA) where: Base-Base interactions energy: -525.365 where: short stacking energy: -221.871 Base-Backbone interact. energy: 4.509 local terms energy: -254.859014 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -758.124237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.124237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.124237 (E_RNA) where: Base-Base interactions energy: -507.917 where: short stacking energy: -222.640 Base-Backbone interact. energy: -0.381 local terms energy: -249.825995 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -74.246 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -675.806613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.806613 (E_RNA) where: Base-Base interactions energy: -453.680 where: short stacking energy: -197.652 Base-Backbone interact. energy: -0.468 local terms energy: -221.658042 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -562.223458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223458 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -161.036 Base-Backbone interact. energy: -2.130 local terms energy: -203.974660 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -380.018296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018296 (E_RNA) where: Base-Base interactions energy: -217.193 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.557 local terms energy: -162.268909 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -245.516825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.516825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.516825 (E_RNA) where: Base-Base interactions energy: -101.773 where: short stacking energy: -59.112 Base-Backbone interact. energy: -1.437 local terms energy: -142.307399 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: 2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -917.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.111074 (E_RNA) where: Base-Base interactions energy: -631.695 where: short stacking energy: -270.073 Base-Backbone interact. energy: -0.197 local terms energy: -285.219380 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -876.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.832460 (E_RNA) where: Base-Base interactions energy: -597.606 where: short stacking energy: -265.038 Base-Backbone interact. energy: -0.756 local terms energy: -278.470546 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -82.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -887.127768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.127768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.127768 (E_RNA) where: Base-Base interactions energy: -611.902 where: short stacking energy: -250.927 Base-Backbone interact. energy: -0.403 local terms energy: -274.822858 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -87.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -824.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.932853 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -240.953 Base-Backbone interact. energy: -1.926 local terms energy: -247.780477 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -84.904 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.100000 Total energy: -769.432013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.432013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.432013 (E_RNA) where: Base-Base interactions energy: -534.184 where: short stacking energy: -235.572 Base-Backbone interact. energy: -0.955 local terms energy: -234.292343 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -751.415571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.415571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.415571 (E_RNA) where: Base-Base interactions energy: -492.918 where: short stacking energy: -200.565 Base-Backbone interact. energy: -0.434 local terms energy: -258.063048 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -666.025623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.025623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.025623 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.062 local terms energy: -219.315431 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.250000 Total energy: -560.531297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531297 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.587 local terms energy: -201.923958 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -404.221190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.221190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.221190 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -119.082 Base-Backbone interact. energy: -1.112 local terms energy: -161.971774 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -205.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.946841 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -63.713 Base-Backbone interact. energy: 1.598 local terms energy: -113.540987 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: 7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -917.326512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.326512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.326512 (E_RNA) where: Base-Base interactions energy: -630.538 where: short stacking energy: -274.034 Base-Backbone interact. energy: -0.228 local terms energy: -286.560989 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -873.589300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.589300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.589300 (E_RNA) where: Base-Base interactions energy: -607.292 where: short stacking energy: -257.077 Base-Backbone interact. energy: 2.659 local terms energy: -268.956741 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -75.630 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -881.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.521830 (E_RNA) where: Base-Base interactions energy: -606.661 where: short stacking energy: -252.571 Base-Backbone interact. energy: 0.842 local terms energy: -275.703626 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -833.760066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.760066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.760066 (E_RNA) where: Base-Base interactions energy: -576.183 where: short stacking energy: -238.499 Base-Backbone interact. energy: 0.274 local terms energy: -257.850457 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.100000 Total energy: -784.722677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.722677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.722677 (E_RNA) where: Base-Base interactions energy: -526.550 where: short stacking energy: -230.408 Base-Backbone interact. energy: -0.784 local terms energy: -257.388910 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -743.270858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.270858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.270858 (E_RNA) where: Base-Base interactions energy: -494.222 where: short stacking energy: -198.152 Base-Backbone interact. energy: -0.700 local terms energy: -248.348544 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -68.108 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -652.839524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.839524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.839524 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -193.766 Base-Backbone interact. energy: -1.195 local terms energy: -206.114102 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.250000 Total energy: -546.702906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702906 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -151.687 Base-Backbone interact. energy: -1.337 local terms energy: -200.661842 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -415.985912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.985912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985912 (E_RNA) where: Base-Base interactions energy: -258.623 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.329 local terms energy: -157.034232 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -246.124077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.124077 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.513 local terms energy: -156.683297 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -915.595014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.595014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.595014 (E_RNA) where: Base-Base interactions energy: -627.973 where: short stacking energy: -283.980 Base-Backbone interact. energy: 0.481 local terms energy: -288.103321 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -895.424039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.424039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.424039 (E_RNA) where: Base-Base interactions energy: -607.604 where: short stacking energy: -257.497 Base-Backbone interact. energy: -0.223 local terms energy: -287.596790 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -83.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -904.764184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.764184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.764184 (E_RNA) where: Base-Base interactions energy: -626.762 where: short stacking energy: -270.077 Base-Backbone interact. energy: -1.004 local terms energy: -276.997886 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.050000 Total energy: -821.180499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.180499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.180499 (E_RNA) where: Base-Base interactions energy: -576.715 where: short stacking energy: -220.357 Base-Backbone interact. energy: -1.482 local terms energy: -242.983716 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.100000 Total energy: -762.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.806454 (E_RNA) where: Base-Base interactions energy: -519.397 where: short stacking energy: -225.969 Base-Backbone interact. energy: -0.077 local terms energy: -243.332673 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -757.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.797923 (E_RNA) where: Base-Base interactions energy: -505.643 where: short stacking energy: -204.873 Base-Backbone interact. energy: -0.795 local terms energy: -251.360080 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.200000 Total energy: -631.646507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.646507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646507 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.948 local terms energy: -218.748867 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.250000 Total energy: -522.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723332 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -160.668 Base-Backbone interact. energy: -1.079 local terms energy: -181.680962 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -425.081879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.081879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.081879 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.673 local terms energy: -177.746398 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -214.361132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.361132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.361132 (E_RNA) where: Base-Base interactions energy: -75.608 where: short stacking energy: -69.058 Base-Backbone interact. energy: 2.016 local terms energy: -140.768535 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -902.428025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.428025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.428025 (E_RNA) where: Base-Base interactions energy: -627.135 where: short stacking energy: -276.253 Base-Backbone interact. energy: -0.167 local terms energy: -275.126273 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -85.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -898.579671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.579671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.579671 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -255.164 Base-Backbone interact. energy: -1.554 local terms energy: -276.981827 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -85.270 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -839.110947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.110947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.110947 (E_RNA) where: Base-Base interactions energy: -581.605 where: short stacking energy: -250.066 Base-Backbone interact. energy: -0.208 local terms energy: -257.297662 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.050000 Total energy: -810.063574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.063574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.063574 (E_RNA) where: Base-Base interactions energy: -561.752 where: short stacking energy: -242.535 Base-Backbone interact. energy: -0.003 local terms energy: -248.308063 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -75.077 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -757.877182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.877182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.877182 (E_RNA) where: Base-Base interactions energy: -503.829 where: short stacking energy: -204.510 Base-Backbone interact. energy: -1.356 local terms energy: -252.692405 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -749.533167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.533167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.533167 (E_RNA) where: Base-Base interactions energy: -524.474 where: short stacking energy: -213.171 Base-Backbone interact. energy: -0.366 local terms energy: -224.693323 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.200000 Total energy: -617.558950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.558950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.558950 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -179.653 Base-Backbone interact. energy: 0.726 local terms energy: -204.096110 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.250000 Total energy: -546.731546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731546 (E_RNA) where: Base-Base interactions energy: -342.903 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.452 local terms energy: -203.376985 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -439.376424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.376424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.376424 (E_RNA) where: Base-Base interactions energy: -274.767 where: short stacking energy: -123.436 Base-Backbone interact. energy: 0.090 local terms energy: -164.699215 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -203.610172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610172 (E_RNA) where: Base-Base interactions energy: -71.748 where: short stacking energy: -47.834 Base-Backbone interact. energy: 1.693 local terms energy: -133.554448 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: 12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -906.849074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.849074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.849074 (E_RNA) where: Base-Base interactions energy: -627.352 where: short stacking energy: -270.637 Base-Backbone interact. energy: -0.789 local terms energy: -278.708302 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -912.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.532560 (E_RNA) where: Base-Base interactions energy: -625.121 where: short stacking energy: -273.705 Base-Backbone interact. energy: -0.561 local terms energy: -286.849694 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -832.255245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.255245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.255245 (E_RNA) where: Base-Base interactions energy: -562.316 where: short stacking energy: -241.537 Base-Backbone interact. energy: -0.113 local terms energy: -269.825575 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -824.432034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.432034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.432034 (E_RNA) where: Base-Base interactions energy: -571.078 where: short stacking energy: -228.673 Base-Backbone interact. energy: -0.790 local terms energy: -252.563874 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -794.254333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.254333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.254333 (E_RNA) where: Base-Base interactions energy: -533.465 where: short stacking energy: -238.610 Base-Backbone interact. energy: -0.255 local terms energy: -260.534994 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -762.052716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.052716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.052716 (E_RNA) where: Base-Base interactions energy: -532.390 where: short stacking energy: -227.077 Base-Backbone interact. energy: 0.618 local terms energy: -230.280247 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -68.738 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -651.227782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.227782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.227782 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -176.028 Base-Backbone interact. energy: -1.191 local terms energy: -233.472043 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -52.708 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -521.849367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.849367 (E_RNA) where: Base-Base interactions energy: -320.690 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.603 local terms energy: -200.555908 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -400.030400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.030400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.030400 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -130.199 Base-Backbone interact. energy: 3.659 local terms energy: -151.714363 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -222.603821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.603821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.603821 (E_RNA) where: Base-Base interactions energy: -88.603 where: short stacking energy: -63.571 Base-Backbone interact. energy: 0.632 local terms energy: -134.632432 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -915.577929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.577929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.577929 (E_RNA) where: Base-Base interactions energy: -629.259 where: short stacking energy: -276.230 Base-Backbone interact. energy: 1.200 local terms energy: -287.519018 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -81.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -892.076515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.076515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.076515 (E_RNA) where: Base-Base interactions energy: -628.964 where: short stacking energy: -274.764 Base-Backbone interact. energy: 2.689 local terms energy: -265.800879 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.000000 Total energy: -832.107155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.107155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.107155 (E_RNA) where: Base-Base interactions energy: -559.844 where: short stacking energy: -235.673 Base-Backbone interact. energy: -1.531 local terms energy: -270.731884 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.050000 Total energy: -777.298564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.298564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.298564 (E_RNA) where: Base-Base interactions energy: -518.963 where: short stacking energy: -215.465 Base-Backbone interact. energy: -0.768 local terms energy: -257.568183 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.100000 Total energy: -811.357845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.357845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.357845 (E_RNA) where: Base-Base interactions energy: -549.780 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.214 local terms energy: -261.363920 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -753.460624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.460624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.460624 (E_RNA) where: Base-Base interactions energy: -505.475 where: short stacking energy: -213.959 Base-Backbone interact. energy: -0.422 local terms energy: -247.563243 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -711.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.566139 (E_RNA) where: Base-Base interactions energy: -492.530 where: short stacking energy: -223.116 Base-Backbone interact. energy: 1.324 local terms energy: -220.360791 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.250000 Total energy: -536.773076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773076 (E_RNA) where: Base-Base interactions energy: -350.453 where: short stacking energy: -143.525 Base-Backbone interact. energy: -2.049 local terms energy: -184.270522 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -391.493144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.493144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.493144 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -101.406 Base-Backbone interact. energy: 1.837 local terms energy: -171.898403 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -248.722199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.722199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.722199 (E_RNA) where: Base-Base interactions energy: -84.458 where: short stacking energy: -80.670 Base-Backbone interact. energy: 0.080 local terms energy: -164.343867 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -909.081977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.081977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.081977 (E_RNA) where: Base-Base interactions energy: -641.827 where: short stacking energy: -268.929 Base-Backbone interact. energy: 0.272 local terms energy: -267.526509 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -82.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -898.292404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.292404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.292404 (E_RNA) where: Base-Base interactions energy: -622.656 where: short stacking energy: -274.642 Base-Backbone interact. energy: -0.317 local terms energy: -275.319387 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -84.063 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: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -837.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.482720 (E_RNA) where: Base-Base interactions energy: -562.154 where: short stacking energy: -238.240 Base-Backbone interact. energy: 0.013 local terms energy: -275.341187 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -806.344657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.344657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.344657 (E_RNA) where: Base-Base interactions energy: -558.940 where: short stacking energy: -235.958 Base-Backbone interact. energy: -0.200 local terms energy: -247.204403 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -73.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -833.597764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.597764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.597764 (E_RNA) where: Base-Base interactions energy: -569.462 where: short stacking energy: -242.036 Base-Backbone interact. energy: -0.328 local terms energy: -263.807685 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -771.097718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.097718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.097718 (E_RNA) where: Base-Base interactions energy: -521.707 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.851 local terms energy: -248.539671 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -675.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.193284 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.121 local terms energy: -237.146232 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -553.985547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985547 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -167.849 Base-Backbone interact. energy: -3.654 local terms energy: -194.365914 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -42.158 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -235.316082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.316082 (E_RNA) where: Base-Base interactions energy: -98.515 where: short stacking energy: -73.636 Base-Backbone interact. energy: 2.304 local terms energy: -139.105276 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -395.155620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.155620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.155620 (E_RNA) where: Base-Base interactions energy: -227.966 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.543 local terms energy: -166.647209 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -16.111 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -904.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.410042 (E_RNA) where: Base-Base interactions energy: -630.566 where: short stacking energy: -263.347 Base-Backbone interact. energy: 0.181 local terms energy: -274.025248 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 0.950000 Total energy: -897.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.844787 (E_RNA) where: Base-Base interactions energy: -618.950 where: short stacking energy: -268.238 Base-Backbone interact. energy: -0.565 local terms energy: -278.330124 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.000000 Total energy: -830.208395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.208395 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -243.936 Base-Backbone interact. energy: -0.601 local terms energy: -263.101361 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.050000 Total energy: -846.047249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.047249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.047249 (E_RNA) where: Base-Base interactions energy: -591.862 where: short stacking energy: -252.533 Base-Backbone interact. energy: -0.773 local terms energy: -253.412050 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.100000 Total energy: -791.585387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.585387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.585387 (E_RNA) where: Base-Base interactions energy: -540.738 where: short stacking energy: -217.486 Base-Backbone interact. energy: 2.084 local terms energy: -252.932313 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.150000 Total energy: -677.592588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.592588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.592588 (E_RNA) where: Base-Base interactions energy: -459.476 where: short stacking energy: -192.333 Base-Backbone interact. energy: -0.094 local terms energy: -218.022039 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -752.582012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.582012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.582012 (E_RNA) where: Base-Base interactions energy: -518.823 where: short stacking energy: -214.392 Base-Backbone interact. energy: -1.052 local terms energy: -232.707237 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -73.151 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.250000 Total energy: -501.095523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095523 (E_RNA) where: Base-Base interactions energy: -316.950 where: short stacking energy: -153.582 Base-Backbone interact. energy: 1.603 local terms energy: -185.748821 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -227.745963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.745963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.745963 (E_RNA) where: Base-Base interactions energy: -93.099 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.531 local terms energy: -134.116013 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -397.242593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.242593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242593 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -97.008 Base-Backbone interact. energy: 0.147 local terms energy: -165.761036 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -924.880129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.880129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.880129 (E_RNA) where: Base-Base interactions energy: -644.832 where: short stacking energy: -289.489 Base-Backbone interact. energy: -0.310 local terms energy: -279.737276 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -89.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -902.284241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.284241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.284241 (E_RNA) where: Base-Base interactions energy: -609.863 where: short stacking energy: -251.531 Base-Backbone interact. energy: -1.647 local terms energy: -290.774803 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -85.740 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.000000 Total energy: -864.795405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.795405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.795405 (E_RNA) where: Base-Base interactions energy: -590.303 where: short stacking energy: -257.069 Base-Backbone interact. energy: 1.894 local terms energy: -276.386279 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -80.542 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -804.990394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.990394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.990394 (E_RNA) where: Base-Base interactions energy: -554.636 where: short stacking energy: -233.096 Base-Backbone interact. energy: -0.476 local terms energy: -249.878435 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -78.310 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.100000 Total energy: -755.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.117139 (E_RNA) where: Base-Base interactions energy: -518.683 where: short stacking energy: -214.134 Base-Backbone interact. energy: 0.782 local terms energy: -237.215945 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.150000 Total energy: -700.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.042330 (E_RNA) where: Base-Base interactions energy: -474.179 where: short stacking energy: -206.688 Base-Backbone interact. energy: -0.635 local terms energy: -225.228395 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -710.041290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.041290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.041290 (E_RNA) where: Base-Base interactions energy: -501.879 where: short stacking energy: -206.124 Base-Backbone interact. energy: 0.445 local terms energy: -208.607332 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.250000 Total energy: -507.661614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.661614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661614 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.207 local terms energy: -173.154416 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -405.422107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.422107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.422107 (E_RNA) where: Base-Base interactions energy: -235.731 where: short stacking energy: -108.804 Base-Backbone interact. energy: 2.047 local terms energy: -171.738064 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.948 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -226.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325460 (E_RNA) where: Base-Base interactions energy: -90.947 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.458 local terms energy: -134.920460 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -907.141999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.141999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.141999 (E_RNA) where: Base-Base interactions energy: -624.320 where: short stacking energy: -263.313 Base-Backbone interact. energy: -1.372 local terms energy: -281.450769 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -87.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -918.269169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.269169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.269169 (E_RNA) where: Base-Base interactions energy: -631.200 where: short stacking energy: -270.618 Base-Backbone interact. energy: -2.188 local terms energy: -284.881482 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -85.705 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.000000 Total energy: -851.664881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.664881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.664881 (E_RNA) where: Base-Base interactions energy: -581.916 where: short stacking energy: -250.012 Base-Backbone interact. energy: -1.078 local terms energy: -268.670398 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.050000 Total energy: -818.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.084693 (E_RNA) where: Base-Base interactions energy: -563.538 where: short stacking energy: -235.167 Base-Backbone interact. energy: -0.778 local terms energy: -253.768945 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.100000 Total energy: -773.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.375799 (E_RNA) where: Base-Base interactions energy: -530.358 where: short stacking energy: -229.098 Base-Backbone interact. energy: -0.685 local terms energy: -242.333011 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -696.529367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.529367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.529367 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -185.770 Base-Backbone interact. energy: -1.280 local terms energy: -237.481158 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -56.014 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -651.555937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.555937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.555937 (E_RNA) where: Base-Base interactions energy: -448.276 where: short stacking energy: -184.296 Base-Backbone interact. energy: 0.182 local terms energy: -203.462125 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -499.630816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630816 (E_RNA) where: Base-Base interactions energy: -310.242 where: short stacking energy: -153.707 Base-Backbone interact. energy: 3.204 local terms energy: -192.592347 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -387.965885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.965885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.965885 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.416 local terms energy: -173.747160 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -215.060280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.060280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.060280 (E_RNA) where: Base-Base interactions energy: -78.021 where: short stacking energy: -70.713 Base-Backbone interact. energy: 0.498 local terms energy: -137.536831 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: 0.948 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -911.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.682576 (E_RNA) where: Base-Base interactions energy: -635.075 where: short stacking energy: -264.260 Base-Backbone interact. energy: -0.668 local terms energy: -275.938773 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -87.077 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -875.784726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.784726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.784726 (E_RNA) where: Base-Base interactions energy: -619.243 where: short stacking energy: -258.783 Base-Backbone interact. energy: -0.186 local terms energy: -256.355934 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.000000 Total energy: -839.865689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.865689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.865689 (E_RNA) where: Base-Base interactions energy: -579.010 where: short stacking energy: -245.055 Base-Backbone interact. energy: -0.225 local terms energy: -260.631233 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -82.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -809.923241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.923241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.923241 (E_RNA) where: Base-Base interactions energy: -550.898 where: short stacking energy: -225.939 Base-Backbone interact. energy: -0.766 local terms energy: -258.259736 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -743.495439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.495439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.495439 (E_RNA) where: Base-Base interactions energy: -497.277 where: short stacking energy: -214.396 Base-Backbone interact. energy: -0.723 local terms energy: -245.495513 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -711.931504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.931504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.931504 (E_RNA) where: Base-Base interactions energy: -484.272 where: short stacking energy: -197.507 Base-Backbone interact. energy: -0.488 local terms energy: -227.171908 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.200000 Total energy: -659.902573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.902573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.902573 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.419 local terms energy: -211.046611 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 1.250000 Total energy: -482.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246614 (E_RNA) where: Base-Base interactions energy: -302.373 where: short stacking energy: -137.921 Base-Backbone interact. energy: 0.406 local terms energy: -180.280179 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -414.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.732783 (E_RNA) where: Base-Base interactions energy: -239.757 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.730 local terms energy: -174.245753 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -274.016877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.016877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.016877 (E_RNA) where: Base-Base interactions energy: -114.910 where: short stacking energy: -88.622 Base-Backbone interact. energy: -0.328 local terms energy: -158.778267 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -909.851787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.851787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.851787 (E_RNA) where: Base-Base interactions energy: -632.799 where: short stacking energy: -258.797 Base-Backbone interact. energy: -0.716 local terms energy: -276.337185 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -866.877056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.877056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.877056 (E_RNA) where: Base-Base interactions energy: -593.487 where: short stacking energy: -257.384 Base-Backbone interact. energy: -0.086 local terms energy: -273.304928 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.000000 Total energy: -864.144008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.144008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.144008 (E_RNA) where: Base-Base interactions energy: -607.547 where: short stacking energy: -265.531 Base-Backbone interact. energy: 1.121 local terms energy: -257.718757 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -814.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.593465 (E_RNA) where: Base-Base interactions energy: -560.130 where: short stacking energy: -233.172 Base-Backbone interact. energy: -0.647 local terms energy: -253.815856 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -741.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.075950 (E_RNA) where: Base-Base interactions energy: -509.277 where: short stacking energy: -202.193 Base-Backbone interact. energy: -0.811 local terms energy: -230.987979 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -726.800780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.800780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.800780 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -214.136 Base-Backbone interact. energy: -0.837 local terms energy: -238.980163 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.200000 Total energy: -691.658221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.658221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.658221 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.100 local terms energy: -216.798479 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -470.410642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.410642 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -125.972 Base-Backbone interact. energy: -1.225 local terms energy: -204.445581 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -418.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.256447 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -115.821 Base-Backbone interact. energy: -1.241 local terms energy: -182.660530 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -218.720438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.720438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.720438 (E_RNA) where: Base-Base interactions energy: -77.050 where: short stacking energy: -74.500 Base-Backbone interact. energy: -1.062 local terms energy: -140.608630 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -930.645022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.645022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.645022 (E_RNA) where: Base-Base interactions energy: -640.791 where: short stacking energy: -268.610 Base-Backbone interact. energy: -0.686 local terms energy: -289.168099 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 0.950000 Total energy: -876.382501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.382501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.382501 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -262.240 Base-Backbone interact. energy: -0.697 local terms energy: -260.265151 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.000000 Total energy: -878.631672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.631672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.631672 (E_RNA) where: Base-Base interactions energy: -613.022 where: short stacking energy: -273.426 Base-Backbone interact. energy: -0.103 local terms energy: -265.506778 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.050000 Total energy: -816.203380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.203380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.203380 (E_RNA) where: Base-Base interactions energy: -567.076 where: short stacking energy: -240.584 Base-Backbone interact. energy: -1.094 local terms energy: -248.033551 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.100000 Total energy: -750.117242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.117242 (E_RNA) where: Base-Base interactions energy: -490.687 where: short stacking energy: -209.077 Base-Backbone interact. energy: -1.721 local terms energy: -257.709371 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -755.766953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.766953 (E_RNA) where: Base-Base interactions energy: -504.993 where: short stacking energy: -201.567 Base-Backbone interact. energy: -2.014 local terms energy: -248.759991 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.200000 Total energy: -655.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.017492 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -160.577 Base-Backbone interact. energy: 0.679 local terms energy: -230.689655 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.250000 Total energy: -471.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.742300 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.836 local terms energy: -181.374097 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -410.985752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.985752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.985752 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.003 local terms energy: -197.630366 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -236.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.032610 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -61.684 Base-Backbone interact. energy: 0.192 local terms energy: -163.241604 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -12.275 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -919.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.729921 (E_RNA) where: Base-Base interactions energy: -638.443 where: short stacking energy: -273.808 Base-Backbone interact. energy: 1.219 local terms energy: -282.506555 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 0.000 (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: -885.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.779175 (E_RNA) where: Base-Base interactions energy: -622.656 where: short stacking energy: -259.165 Base-Backbone interact. energy: -1.153 local terms energy: -261.969600 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -79.735 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.000000 Total energy: -876.162476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.162476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.162476 (E_RNA) where: Base-Base interactions energy: -599.133 where: short stacking energy: -272.794 Base-Backbone interact. energy: 0.581 local terms energy: -277.610976 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.050000 Total energy: -817.325140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.325140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.325140 (E_RNA) where: Base-Base interactions energy: -555.215 where: short stacking energy: -240.387 Base-Backbone interact. energy: -1.852 local terms energy: -260.258056 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -76.202 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -736.719044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.719044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.719044 (E_RNA) where: Base-Base interactions energy: -500.424 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.503 local terms energy: -235.791870 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -748.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.607475 (E_RNA) where: Base-Base interactions energy: -502.363 where: short stacking energy: -209.213 Base-Backbone interact. energy: -0.989 local terms energy: -245.255863 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.200000 Total energy: -651.995615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.995615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.995615 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.572 local terms energy: -222.118972 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -437.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.266718 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.660 local terms energy: -167.721760 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -484.187703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.187703 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.842 local terms energy: -201.988872 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -33.077 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -234.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.194384 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -69.444 Base-Backbone interact. energy: 0.732 local terms energy: -153.065515 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: 4.150 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -923.796309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.796309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.796309 (E_RNA) where: Base-Base interactions energy: -634.907 where: short stacking energy: -264.080 Base-Backbone interact. energy: 0.452 local terms energy: -289.340870 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -880.889018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.889018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.889018 (E_RNA) where: Base-Base interactions energy: -589.377 where: short stacking energy: -252.670 Base-Backbone interact. energy: 0.941 local terms energy: -292.453515 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.000000 Total energy: -852.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.770886 (E_RNA) where: Base-Base interactions energy: -580.006 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.952 local terms energy: -271.812564 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.050000 Total energy: -851.125586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.125586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.125586 (E_RNA) where: Base-Base interactions energy: -579.917 where: short stacking energy: -244.763 Base-Backbone interact. energy: -0.123 local terms energy: -271.085887 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.100000 Total energy: -775.658098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.658098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.658098 (E_RNA) where: Base-Base interactions energy: -513.219 where: short stacking energy: -240.414 Base-Backbone interact. energy: -0.176 local terms energy: -262.262874 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -726.645596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.645596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.645596 (E_RNA) where: Base-Base interactions energy: -478.445 where: short stacking energy: -222.066 Base-Backbone interact. energy: -1.248 local terms energy: -246.952879 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -693.954288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.954288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.954288 (E_RNA) where: Base-Base interactions energy: -476.618 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.277 local terms energy: -216.059494 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -451.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.199967 (E_RNA) where: Base-Base interactions energy: -282.521 where: short stacking energy: -139.706 Base-Backbone interact. energy: -1.533 local terms energy: -167.145449 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.300000 Total energy: -536.603128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.603128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603128 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -166.373 Base-Backbone interact. energy: -1.048 local terms energy: -205.941890 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -207.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.608488 (E_RNA) where: Base-Base interactions energy: -80.629 where: short stacking energy: -59.486 Base-Backbone interact. energy: 1.994 local terms energy: -128.973409 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -910.407668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.407668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.407668 (E_RNA) where: Base-Base interactions energy: -637.601 where: short stacking energy: -266.625 Base-Backbone interact. energy: -0.336 local terms energy: -272.471298 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.950000 Total energy: -898.343412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.343412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.343412 (E_RNA) where: Base-Base interactions energy: -616.168 where: short stacking energy: -269.491 Base-Backbone interact. energy: 1.040 local terms energy: -283.215748 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -83.660 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.000000 Total energy: -830.619310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.619310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.619310 (E_RNA) where: Base-Base interactions energy: -557.760 where: short stacking energy: -230.745 Base-Backbone interact. energy: 0.095 local terms energy: -272.954218 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.050000 Total energy: -855.285641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.285641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.285641 (E_RNA) where: Base-Base interactions energy: -594.429 where: short stacking energy: -269.036 Base-Backbone interact. energy: -0.124 local terms energy: -260.731747 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.100000 Total energy: -779.412195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.412195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.412195 (E_RNA) where: Base-Base interactions energy: -531.592 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.507 local terms energy: -247.312614 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -679.188088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.188088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.188088 (E_RNA) where: Base-Base interactions energy: -455.560 where: short stacking energy: -211.477 Base-Backbone interact. energy: -0.552 local terms energy: -223.076143 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -612.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.930659 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -181.285 Base-Backbone interact. energy: -1.256 local terms energy: -204.557819 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -486.461064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.461064 (E_RNA) where: Base-Base interactions energy: -305.813 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.258 local terms energy: -180.389760 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -431.207423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.207423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207423 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.486 local terms energy: -174.410663 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -227.030115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030115 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.830 local terms energy: -148.649578 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -926.773689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.773689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.773689 (E_RNA) where: Base-Base interactions energy: -636.180 where: short stacking energy: -265.053 Base-Backbone interact. energy: 2.411 local terms energy: -293.004619 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 0.950000 Total energy: -897.524676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.524676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.524676 (E_RNA) where: Base-Base interactions energy: -624.304 where: short stacking energy: -270.932 Base-Backbone interact. energy: -0.015 local terms energy: -273.205214 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -84.023 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.000000 Total energy: -857.316226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.316226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.316226 (E_RNA) where: Base-Base interactions energy: -589.676 where: short stacking energy: -255.135 Base-Backbone interact. energy: -0.367 local terms energy: -267.272841 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -76.701 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.050000 Total energy: -815.434205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.434205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.434205 (E_RNA) where: Base-Base interactions energy: -572.365 where: short stacking energy: -235.627 Base-Backbone interact. energy: -0.930 local terms energy: -242.139840 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -769.438882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.438882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.438882 (E_RNA) where: Base-Base interactions energy: -536.983 where: short stacking energy: -229.691 Base-Backbone interact. energy: 1.112 local terms energy: -233.568576 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -664.142848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.142848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.142848 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -194.217 Base-Backbone interact. energy: 1.622 local terms energy: -221.584103 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.200000 Total energy: -561.869558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869558 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.124 local terms energy: -229.850575 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -565.619104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619104 (E_RNA) where: Base-Base interactions energy: -383.530 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.310 local terms energy: -181.778473 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -405.958138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.958138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.958138 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.643 local terms energy: -162.434246 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -210.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.231969 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.737 local terms energy: -130.431391 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -918.462248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.462248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.462248 (E_RNA) where: Base-Base interactions energy: -627.856 where: short stacking energy: -265.358 Base-Backbone interact. energy: -0.393 local terms energy: -290.213584 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -867.628256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.628256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.628256 (E_RNA) where: Base-Base interactions energy: -586.531 where: short stacking energy: -253.174 Base-Backbone interact. energy: -0.011 local terms energy: -281.086306 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -88.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -858.318361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.318361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.318361 (E_RNA) where: Base-Base interactions energy: -588.830 where: short stacking energy: -237.676 Base-Backbone interact. energy: -0.864 local terms energy: -268.624103 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.050000 Total energy: -826.595598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.595598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.595598 (E_RNA) where: Base-Base interactions energy: -562.752 where: short stacking energy: -229.990 Base-Backbone interact. energy: -1.340 local terms energy: -262.503655 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -776.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.895708 (E_RNA) where: Base-Base interactions energy: -532.533 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.303 local terms energy: -244.060090 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -656.462964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.462964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462964 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -190.133 Base-Backbone interact. energy: 0.678 local terms energy: -222.693166 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.200000 Total energy: -559.035937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035937 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -159.648 Base-Backbone interact. energy: -1.454 local terms energy: -194.852476 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 1.250000 Total energy: -564.706899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706899 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -152.340 Base-Backbone interact. energy: 1.654 local terms energy: -198.136676 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -408.940808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.940808 (E_RNA) where: Base-Base interactions energy: -242.218 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.648 local terms energy: -166.075255 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -228.959793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.959793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.959793 (E_RNA) where: Base-Base interactions energy: -84.727 where: short stacking energy: -70.503 Base-Backbone interact. energy: 0.001 local terms energy: -144.234001 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -888.402643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.402643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.402643 (E_RNA) where: Base-Base interactions energy: -604.739 where: short stacking energy: -263.533 Base-Backbone interact. energy: -0.824 local terms energy: -282.838936 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -910.917390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.917390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.917390 (E_RNA) where: Base-Base interactions energy: -642.322 where: short stacking energy: -269.096 Base-Backbone interact. energy: -0.616 local terms energy: -267.979830 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -83.681 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 1.000000 Total energy: -846.826363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.826363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.826363 (E_RNA) where: Base-Base interactions energy: -579.375 where: short stacking energy: -256.628 Base-Backbone interact. energy: -1.492 local terms energy: -265.959824 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -84.968 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -838.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.673108 (E_RNA) where: Base-Base interactions energy: -583.442 where: short stacking energy: -242.701 Base-Backbone interact. energy: -1.308 local terms energy: -253.922615 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -77.585 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -790.641655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.641655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.641655 (E_RNA) where: Base-Base interactions energy: -547.247 where: short stacking energy: -225.862 Base-Backbone interact. energy: 0.107 local terms energy: -243.500812 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -65.014 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -700.895342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.895342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.895342 (E_RNA) where: Base-Base interactions energy: -477.366 where: short stacking energy: -202.898 Base-Backbone interact. energy: -2.709 local terms energy: -220.819688 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -61.511 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -572.467358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467358 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -170.874 Base-Backbone interact. energy: 0.265 local terms energy: -200.172841 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -535.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.920127 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -157.318 Base-Backbone interact. energy: 0.923 local terms energy: -217.374579 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -440.455770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.455770 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.006 local terms energy: -166.581419 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -204.324062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.324062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.324062 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.838 local terms energy: -133.164436 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: 3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -886.247436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.247436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.247436 (E_RNA) where: Base-Base interactions energy: -609.495 where: short stacking energy: -268.995 Base-Backbone interact. energy: -0.085 local terms energy: -276.666852 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -899.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.677114 (E_RNA) where: Base-Base interactions energy: -614.457 where: short stacking energy: -263.858 Base-Backbone interact. energy: -1.018 local terms energy: -284.202215 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.000000 Total energy: -841.734960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.734960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.734960 (E_RNA) where: Base-Base interactions energy: -587.169 where: short stacking energy: -248.090 Base-Backbone interact. energy: -1.048 local terms energy: -253.518043 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -844.419727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.419727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.419727 (E_RNA) where: Base-Base interactions energy: -579.114 where: short stacking energy: -248.997 Base-Backbone interact. energy: -0.421 local terms energy: -264.884518 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.100000 Total energy: -765.644308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.644308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.644308 (E_RNA) where: Base-Base interactions energy: -516.050 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.103 local terms energy: -249.491612 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -685.347847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.347847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.347847 (E_RNA) where: Base-Base interactions energy: -461.598 where: short stacking energy: -200.199 Base-Backbone interact. energy: -0.594 local terms energy: -223.155650 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.200000 Total energy: -553.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626404 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -159.409 Base-Backbone interact. energy: -2.362 local terms energy: -181.178021 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 1.250000 Total energy: -524.972920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972920 (E_RNA) where: Base-Base interactions energy: -329.916 where: short stacking energy: -150.002 Base-Backbone interact. energy: -1.373 local terms energy: -193.684574 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -404.309294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.309294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.309294 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -123.113 Base-Backbone interact. energy: -1.024 local terms energy: -152.420806 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -246.611408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.611408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.611408 (E_RNA) where: Base-Base interactions energy: -109.058 where: short stacking energy: -79.075 Base-Backbone interact. energy: -1.299 local terms energy: -136.254078 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -914.247329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.247329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.247329 (E_RNA) where: Base-Base interactions energy: -634.355 where: short stacking energy: -255.813 Base-Backbone interact. energy: -0.782 local terms energy: -279.110171 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -876.838881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.838881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.838881 (E_RNA) where: Base-Base interactions energy: -591.444 where: short stacking energy: -261.654 Base-Backbone interact. energy: -1.360 local terms energy: -284.035505 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.000000 Total energy: -842.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.819217 (E_RNA) where: Base-Base interactions energy: -583.754 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.192 local terms energy: -258.873843 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.050000 Total energy: -818.770157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.770157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.770157 (E_RNA) where: Base-Base interactions energy: -569.391 where: short stacking energy: -234.664 Base-Backbone interact. energy: -0.450 local terms energy: -248.929094 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -779.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.730938 (E_RNA) where: Base-Base interactions energy: -530.008 where: short stacking energy: -226.133 Base-Backbone interact. energy: -0.272 local terms energy: -249.451770 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -78.890 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -729.524053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.524053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.524053 (E_RNA) where: Base-Base interactions energy: -495.880 where: short stacking energy: -199.666 Base-Backbone interact. energy: -0.191 local terms energy: -233.453407 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.200000 Total energy: -545.766732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.766732 (E_RNA) where: Base-Base interactions energy: -336.072 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.566 local terms energy: -209.128318 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.250000 Total energy: -526.954512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.954512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954512 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -154.247 Base-Backbone interact. energy: -1.498 local terms energy: -181.747029 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -398.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.666181 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -112.067 Base-Backbone interact. energy: 0.211 local terms energy: -170.291574 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -247.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.982352 (E_RNA) where: Base-Base interactions energy: -135.287 where: short stacking energy: -75.030 Base-Backbone interact. energy: -1.376 local terms energy: -111.320119 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: 6.606 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -920.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.904311 (E_RNA) where: Base-Base interactions energy: -628.256 where: short stacking energy: -265.421 Base-Backbone interact. energy: 0.296 local terms energy: -292.944434 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -863.757316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.757316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.757316 (E_RNA) where: Base-Base interactions energy: -591.445 where: short stacking energy: -254.315 Base-Backbone interact. energy: 0.580 local terms energy: -272.892341 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -79.595 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -834.715280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.715280 (E_RNA) where: Base-Base interactions energy: -580.827 where: short stacking energy: -249.673 Base-Backbone interact. energy: -1.486 local terms energy: -252.402262 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.050000 Total energy: -810.212705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.212705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.212705 (E_RNA) where: Base-Base interactions energy: -556.181 where: short stacking energy: -249.626 Base-Backbone interact. energy: -0.888 local terms energy: -253.144098 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -77.465 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -772.033290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.033290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033290 (E_RNA) where: Base-Base interactions energy: -525.250 where: short stacking energy: -210.313 Base-Backbone interact. energy: -0.414 local terms energy: -246.368966 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -65.510 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -717.663243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.663243 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -202.835 Base-Backbone interact. energy: 0.664 local terms energy: -226.943050 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -561.247035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.247035 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.835 local terms energy: -198.260377 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.250000 Total energy: -496.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.363343 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.589 local terms energy: -199.281754 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -422.800936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.800936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.800936 (E_RNA) where: Base-Base interactions energy: -275.183 where: short stacking energy: -114.597 Base-Backbone interact. energy: 0.269 local terms energy: -147.887736 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -17.077 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -227.879612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.879612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.879612 (E_RNA) where: Base-Base interactions energy: -79.824 where: short stacking energy: -68.912 Base-Backbone interact. energy: 1.703 local terms energy: -149.759439 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -1.542 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -928.039184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.039184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.039184 (E_RNA) where: Base-Base interactions energy: -637.519 where: short stacking energy: -266.717 Base-Backbone interact. energy: -1.241 local terms energy: -289.279244 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -86.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -879.892836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.892836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.892836 (E_RNA) where: Base-Base interactions energy: -605.268 where: short stacking energy: -267.812 Base-Backbone interact. energy: -0.695 local terms energy: -273.929923 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -821.349214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.349214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.349214 (E_RNA) where: Base-Base interactions energy: -552.954 where: short stacking energy: -237.329 Base-Backbone interact. energy: -2.497 local terms energy: -265.898902 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.050000 Total energy: -867.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.211589 (E_RNA) where: Base-Base interactions energy: -591.314 where: short stacking energy: -254.782 Base-Backbone interact. energy: -0.324 local terms energy: -275.573549 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.100000 Total energy: -724.406273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.406273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.406273 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -222.264 Base-Backbone interact. energy: 0.180 local terms energy: -241.292344 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -769.818413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.818413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.818413 (E_RNA) where: Base-Base interactions energy: -546.977 where: short stacking energy: -219.281 Base-Backbone interact. energy: -1.265 local terms energy: -221.576037 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.200000 Total energy: -604.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837591 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -177.920 Base-Backbone interact. energy: 1.520 local terms energy: -210.791379 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.250000 Total energy: -540.325241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.325241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325241 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -148.068 Base-Backbone interact. energy: 1.776 local terms energy: -187.076088 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -466.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.136305 (E_RNA) where: Base-Base interactions energy: -290.559 where: short stacking energy: -144.138 Base-Backbone interact. energy: 1.450 local terms energy: -177.026981 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -231.759984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.759984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759984 (E_RNA) where: Base-Base interactions energy: -109.536 where: short stacking energy: -70.095 Base-Backbone interact. energy: 2.919 local terms energy: -125.142105 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/seq1-no-2nd-try2-e94de56d_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -930.702877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.702877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.702877 (E_RNA) where: Base-Base interactions energy: -648.224 where: short stacking energy: -267.103 Base-Backbone interact. energy: 0.084 local terms energy: -282.562912 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -82.487 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -883.131913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.131913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.131913 (E_RNA) where: Base-Base interactions energy: -595.133 where: short stacking energy: -266.161 Base-Backbone interact. energy: -0.605 local terms energy: -287.393282 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -851.041456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.041456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.041456 (E_RNA) where: Base-Base interactions energy: -577.841 where: short stacking energy: -228.021 Base-Backbone interact. energy: -0.214 local terms energy: -272.986060 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -849.730998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.730998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.730998 (E_RNA) where: Base-Base interactions energy: -579.662 where: short stacking energy: -261.965 Base-Backbone interact. energy: -0.153 local terms energy: -269.915858 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.100000 Total energy: -727.675860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.675860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.675860 (E_RNA) where: Base-Base interactions energy: -487.356 where: short stacking energy: -209.215 Base-Backbone interact. energy: 0.404 local terms energy: -240.723454 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -760.848926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.848926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.848926 (E_RNA) where: Base-Base interactions energy: -541.325 where: short stacking energy: -208.280 Base-Backbone interact. energy: 1.009 local terms energy: -220.532648 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.200000 Total energy: -615.243536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243536 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -180.623 Base-Backbone interact. energy: -1.369 local terms energy: -219.508214 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -568.740960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740960 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -149.904 Base-Backbone interact. energy: -2.281 local terms energy: -202.906040 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -35.932 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -417.191334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.191334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.191334 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -110.498 Base-Backbone interact. energy: -1.197 local terms energy: -165.409947 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -280.777504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.777504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.777504 (E_RNA) where: Base-Base interactions energy: -134.389 where: short stacking energy: -86.242 Base-Backbone interact. energy: 1.434 local terms energy: -147.823145 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -4.888 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -916.606049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.606049 (E_RNA) where: Base-Base interactions energy: -621.817 where: short stacking energy: -263.465 Base-Backbone interact. energy: -1.529 local terms energy: -293.260427 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -870.483308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.483308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.483308 (E_RNA) where: Base-Base interactions energy: -593.462 where: short stacking energy: -271.753 Base-Backbone interact. energy: -0.342 local terms energy: -276.678891 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.000000 Total energy: -836.368728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.368728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.368728 (E_RNA) where: Base-Base interactions energy: -575.783 where: short stacking energy: -238.195 Base-Backbone interact. energy: 1.014 local terms energy: -261.599814 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.050000 Total energy: -876.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.783715 (E_RNA) where: Base-Base interactions energy: -594.769 where: short stacking energy: -262.921 Base-Backbone interact. energy: -0.665 local terms energy: -281.349491 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.100000 Total energy: -787.689320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.689320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.689320 (E_RNA) where: Base-Base interactions energy: -547.615 where: short stacking energy: -232.077 Base-Backbone interact. energy: -0.396 local terms energy: -239.678179 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -725.233246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.233246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.233246 (E_RNA) where: Base-Base interactions energy: -480.820 where: short stacking energy: -215.758 Base-Backbone interact. energy: 2.003 local terms energy: -246.416241 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.200000 Total energy: -641.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.578704 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.067 local terms energy: -205.955809 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.250000 Total energy: -488.823791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.823791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.823791 (E_RNA) where: Base-Base interactions energy: -300.750 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.778 local terms energy: -187.296297 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -418.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.326755 (E_RNA) where: Base-Base interactions energy: -235.841 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.437 local terms energy: -182.048111 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -221.977702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.977702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.977702 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -52.197 Base-Backbone interact. energy: -1.609 local terms energy: -162.448991 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)