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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/28S_RNA_domain_IV_su-0f0fb891/inputs/seq.fa: 1 curr_seq: _GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGGAGUAACUAUGACUCUCUUAAGGUAGCCAAAUGCCUCG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -166.751777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751777 (E_RNA) where: Base-Base interactions energy: -2.926 where: short stacking energy: -2.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -245.170119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170119 (E_RNA) where: Base-Base interactions energy: -109.130 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.001 local terms energy: -136.039484 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -28.988 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -232.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.448386 (E_RNA) where: Base-Base interactions energy: -115.643 where: short stacking energy: -112.180 Base-Backbone interact. energy: -1.054 local terms energy: -115.750983 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -23.710 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -218.439631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.439631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.439631 (E_RNA) where: Base-Base interactions energy: -99.635 where: short stacking energy: -85.654 Base-Backbone interact. energy: -1.515 local terms energy: -117.289538 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -15.761 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -211.492888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.492888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492888 (E_RNA) where: Base-Base interactions energy: -101.646 where: short stacking energy: -75.856 Base-Backbone interact. energy: -1.292 local terms energy: -108.555090 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -14.763 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -196.702320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.702320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.702320 (E_RNA) where: Base-Base interactions energy: -84.713 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.339 local terms energy: -111.650545 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -20.565 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -178.460744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.460744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.460744 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.005 local terms energy: -107.377574 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -11.789 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -167.252744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.252744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.252744 (E_RNA) where: Base-Base interactions energy: -62.292 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.102 local terms energy: -104.858266 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -14.863 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -166.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.670414 (E_RNA) where: Base-Base interactions energy: -6.181 where: short stacking energy: -6.181 Base-Backbone interact. energy: -0.000 local terms energy: -160.489603 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -17.149 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -166.592230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.592230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.592230 (E_RNA) where: Base-Base interactions energy: -6.177 where: short stacking energy: -6.177 Base-Backbone interact. energy: -0.000 local terms energy: -160.415059 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -17.075 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -166.295924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295924 (E_RNA) where: Base-Base interactions energy: -61.952 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.076 local terms energy: -104.267794 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -13.202 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -273.804784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804784 (E_RNA) where: Base-Base interactions energy: -137.194 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.208 local terms energy: -136.402786 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -28.395 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -282.782232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.782232 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -107.790 Base-Backbone interact. energy: -2.175 local terms energy: -130.885508 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -27.136 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -261.942102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.942102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.942102 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.195 local terms energy: -109.416764 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -15.848 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -235.987136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.987136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.987136 (E_RNA) where: Base-Base interactions energy: -128.013 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.344 local terms energy: -107.629993 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -11.906 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -249.749394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.749394 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.896 local terms energy: -103.232355 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -11.743 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: 3 Temperature: 1.150000 Total energy: -209.975416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975416 (E_RNA) where: Base-Base interactions energy: -102.900 where: short stacking energy: -63.297 Base-Backbone interact. energy: -1.368 local terms energy: -105.707349 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -14.338 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: 3 Temperature: 1.200000 Total energy: -174.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.190673 (E_RNA) where: Base-Base interactions energy: -64.832 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.218 local terms energy: -109.140559 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -7.281 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -158.084374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.084374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.084374 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.445 local terms energy: -97.259446 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -6.136 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -164.397727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.397727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.397727 (E_RNA) where: Base-Base interactions energy: -77.320 where: short stacking energy: -47.062 Base-Backbone interact. energy: -1.237 local terms energy: -85.839775 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -6.689 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -126.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.214462 (E_RNA) where: Base-Base interactions energy: -36.431 where: short stacking energy: -32.887 Base-Backbone interact. energy: -1.222 local terms energy: -88.561302 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -4.104 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -292.715237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.715237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.715237 (E_RNA) where: Base-Base interactions energy: -151.643 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.880 local terms energy: -140.193015 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -31.983 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -269.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.794901 (E_RNA) where: Base-Base interactions energy: -149.391 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.078 local terms energy: -120.326006 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.222 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -269.584451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.584451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.584451 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -86.812 Base-Backbone interact. energy: 1.580 local terms energy: -106.383788 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -13.653 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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -277.388262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.388262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.388262 (E_RNA) where: Base-Base interactions energy: -169.728 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.999 local terms energy: -106.660665 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.352 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -247.551649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.551649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.551649 (E_RNA) where: Base-Base interactions energy: -125.721 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.283 local terms energy: -121.547467 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -18.071 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -232.759719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.759719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.759719 (E_RNA) where: Base-Base interactions energy: -129.854 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.387 local terms energy: -102.518376 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -6.377 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: 4 Temperature: 1.200000 Total energy: -195.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.298943 (E_RNA) where: Base-Base interactions energy: -91.841 where: short stacking energy: -57.005 Base-Backbone interact. energy: 0.654 local terms energy: -104.111898 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -9.945 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -148.608125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.608125 (E_RNA) where: Base-Base interactions energy: -58.844 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.869 local terms energy: -88.895558 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: 1.568 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -163.799330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.799330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.799330 (E_RNA) where: Base-Base interactions energy: -78.742 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.350 local terms energy: -84.707191 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.909 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -151.744876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.744876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.744876 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -42.728 Base-Backbone interact. energy: -0.189 local terms energy: -82.746497 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -8.687 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -11.359 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -295.464664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.464664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.464664 (E_RNA) where: Base-Base interactions energy: -152.786 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.397 local terms energy: -142.282401 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -300.792458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.792458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792458 (E_RNA) where: Base-Base interactions energy: -185.353 where: short stacking energy: -89.340 Base-Backbone interact. energy: -2.360 local terms energy: -113.079151 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -11.586 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: 5 Temperature: 1.000000 Total energy: -294.340424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.340424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340424 (E_RNA) where: Base-Base interactions energy: -173.069 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.173 local terms energy: -121.098503 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -23.939 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -256.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.777518 (E_RNA) where: Base-Base interactions energy: -146.362 where: short stacking energy: -77.368 Base-Backbone interact. energy: 1.021 local terms energy: -111.436864 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -15.636 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -283.250327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.250327 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.108 local terms energy: -115.198431 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -23.809 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -228.811174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.811174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.811174 (E_RNA) where: Base-Base interactions energy: -124.188 where: short stacking energy: -66.758 Base-Backbone interact. energy: -1.621 local terms energy: -103.002291 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -10.366 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -234.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.644281 (E_RNA) where: Base-Base interactions energy: -135.841 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.898 local terms energy: -97.904880 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -10.694 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -165.203327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.203327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.203327 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.994 local terms energy: -92.523209 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -4.478 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -162.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.714073 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.190 local terms energy: -77.890364 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -3.747 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -130.179903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.179903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.179903 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -43.706 Base-Backbone interact. energy: 0.795 local terms energy: -82.955489 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -4.407 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -330.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650146 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.311 local terms energy: -128.237751 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -25.006 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -288.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.348270 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -102.743 Base-Backbone interact. energy: 0.426 local terms energy: -130.031026 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -20.027 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: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -302.758218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.758218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.758218 (E_RNA) where: Base-Base interactions energy: -172.994 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.017 local terms energy: -129.746706 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -26.105 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -268.285235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.285235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.285235 (E_RNA) where: Base-Base interactions energy: -158.222 where: short stacking energy: -73.572 Base-Backbone interact. energy: 1.354 local terms energy: -111.417045 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -18.461 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -270.747998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.747998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747998 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -75.642 Base-Backbone interact. energy: -0.164 local terms energy: -105.422473 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -13.054 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -251.466050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.466050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.466050 (E_RNA) where: Base-Base interactions energy: -148.457 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.797 local terms energy: -102.212250 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -7.592 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -226.603559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.603559 (E_RNA) where: Base-Base interactions energy: -121.260 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.636 local terms energy: -104.707854 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -21.266 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -161.824178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.824178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.824178 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -51.542 Base-Backbone interact. energy: -1.255 local terms energy: -84.823143 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -7.078 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: 6 Temperature: 1.300000 Total energy: -135.282595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.282595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.282595 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -42.224 Base-Backbone interact. energy: -1.186 local terms energy: -87.145111 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -0.212 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.332354 (E_RNA) where: Base-Base interactions energy: -41.060 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.697 local terms energy: -84.574878 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 1.268 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: 7 Temperature: 0.900000 Total energy: -338.728690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728690 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -117.313 Base-Backbone interact. energy: -1.214 local terms energy: -127.219543 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -23.773 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -331.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600820 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -116.325 Base-Backbone interact. energy: 0.301 local terms energy: -118.699287 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -27.038 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -294.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.942957 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -90.935 Base-Backbone interact. energy: 0.731 local terms energy: -112.574980 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -19.986 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -297.590056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.590056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.590056 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.365 local terms energy: -116.918506 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -24.427 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -260.712602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.712602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.712602 (E_RNA) where: Base-Base interactions energy: -149.148 where: short stacking energy: -73.313 Base-Backbone interact. energy: -0.546 local terms energy: -111.018710 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -8.521 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -238.336404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.336404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.336404 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -64.762 Base-Backbone interact. energy: -0.482 local terms energy: -98.086781 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -8.071 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -210.478034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.478034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478034 (E_RNA) where: Base-Base interactions energy: -119.803 where: short stacking energy: -67.204 Base-Backbone interact. energy: 0.016 local terms energy: -90.690421 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -7.883 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -147.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.991765 (E_RNA) where: Base-Base interactions energy: -60.042 where: short stacking energy: -51.192 Base-Backbone interact. energy: -0.206 local terms energy: -87.744001 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -5.870 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -142.193815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.193815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.193815 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -50.349 Base-Backbone interact. energy: 0.123 local terms energy: -90.163227 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -1.102 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -130.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.505230 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.628 local terms energy: -90.730890 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -3.727 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -369.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.844041 (E_RNA) where: Base-Base interactions energy: -240.220 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.101 local terms energy: -129.523536 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -28.299 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -332.112523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.112523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.112523 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.623 local terms energy: -124.290497 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -22.803 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -305.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.609619 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.160 local terms energy: -116.286873 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -21.529 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -291.056434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.056434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056434 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.333 local terms energy: -119.255557 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -20.993 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -275.689004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.689004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689004 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.156 local terms energy: -112.544096 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -15.767 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -263.844181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.844181 (E_RNA) where: Base-Base interactions energy: -146.312 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.513 local terms energy: -117.019528 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -21.418 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -239.214615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.214615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.214615 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.271 local terms energy: -98.879371 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -13.740 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -144.694896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.694896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.694896 (E_RNA) where: Base-Base interactions energy: -58.091 where: short stacking energy: -54.569 Base-Backbone interact. energy: -0.044 local terms energy: -86.559337 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -4.039 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -146.961273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.961273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.961273 (E_RNA) where: Base-Base interactions energy: -62.751 where: short stacking energy: -44.567 Base-Backbone interact. energy: 0.479 local terms energy: -84.689627 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -9.838 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: 8 Temperature: 1.350000 Total energy: -133.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.531770 (E_RNA) where: Base-Base interactions energy: -56.875 where: short stacking energy: -55.963 Base-Backbone interact. energy: 0.064 local terms energy: -76.721666 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: 0.731 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -372.116169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.116169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.116169 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -112.500 Base-Backbone interact. energy: 1.010 local terms energy: -134.798549 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -31.027 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -336.896720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896720 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -100.079 Base-Backbone interact. energy: -1.124 local terms energy: -133.333133 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -31.516 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -302.548389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548389 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.708 local terms energy: -111.194859 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -21.456 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -328.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088436 (E_RNA) where: Base-Base interactions energy: -207.025 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.696 local terms energy: -120.366993 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -30.633 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -281.118161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.118161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118161 (E_RNA) where: Base-Base interactions energy: -158.308 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.766 local terms energy: -122.043782 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -17.580 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -261.278234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278234 (E_RNA) where: Base-Base interactions energy: -137.551 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.042 local terms energy: -123.685670 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -25.902 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -219.489424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.489424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.489424 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.446 local terms energy: -104.545448 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -20.472 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -147.392831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.392831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.392831 (E_RNA) where: Base-Base interactions energy: -57.858 where: short stacking energy: -39.903 Base-Backbone interact. energy: 1.689 local terms energy: -91.223829 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -3.777 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -148.298860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.298860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.298860 (E_RNA) where: Base-Base interactions energy: -69.761 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.367 local terms energy: -78.170171 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -6.510 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -129.092042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.092042 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.307 local terms energy: -78.466906 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -3.744 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -388.064775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.064775 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.185 local terms energy: -135.815274 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -30.499 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -334.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650813 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.823 local terms energy: -134.153673 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -20.122 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -356.932964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.932964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.932964 (E_RNA) where: Base-Base interactions energy: -230.601 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.468 local terms energy: -125.863921 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -325.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.635095 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.411 local terms energy: -126.047034 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.796 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -251.759850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.759850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.759850 (E_RNA) where: Base-Base interactions energy: -140.497 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.161 local terms energy: -111.101802 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -17.708 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -249.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.752301 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.338 local terms energy: -96.267664 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -17.262 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -223.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.346491 (E_RNA) where: Base-Base interactions energy: -118.295 where: short stacking energy: -69.363 Base-Backbone interact. energy: -0.208 local terms energy: -104.843010 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -11.781 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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -163.911867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.911867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.911867 (E_RNA) where: Base-Base interactions energy: -84.149 where: short stacking energy: -57.582 Base-Backbone interact. energy: -1.127 local terms energy: -78.635636 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -4.999 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -169.705532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.705532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.705532 (E_RNA) where: Base-Base interactions energy: -70.894 where: short stacking energy: -39.412 Base-Backbone interact. energy: 0.505 local terms energy: -99.316632 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -6.757 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -154.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.201740 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -46.390 Base-Backbone interact. energy: -1.051 local terms energy: -86.487636 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -8.558 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -404.537236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.537236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.537236 (E_RNA) where: Base-Base interactions energy: -272.392 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.113 local terms energy: -132.031785 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -33.612 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: 11 Temperature: 0.950000 Total energy: -373.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.677272 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -118.388 Base-Backbone interact. energy: -0.640 local terms energy: -137.420626 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.509 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -312.232241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.232241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.232241 (E_RNA) where: Base-Base interactions energy: -203.229 where: short stacking energy: -90.689 Base-Backbone interact. energy: 2.798 local terms energy: -111.800357 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -20.178 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -327.393102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.393102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393102 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.115 local terms energy: -112.276447 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -21.301 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: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -271.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.900119 (E_RNA) where: Base-Base interactions energy: -155.060 where: short stacking energy: -92.505 Base-Backbone interact. energy: 0.008 local terms energy: -116.848034 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -18.103 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -248.005999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.005999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.005999 (E_RNA) where: Base-Base interactions energy: -149.523 where: short stacking energy: -76.345 Base-Backbone interact. energy: -1.050 local terms energy: -97.432731 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -13.132 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -215.080826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080826 (E_RNA) where: Base-Base interactions energy: -118.583 where: short stacking energy: -60.272 Base-Backbone interact. energy: 1.265 local terms energy: -97.762726 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -10.043 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -147.225963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.225963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.225963 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -48.266 Base-Backbone interact. energy: 0.500 local terms energy: -100.198982 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -1.103 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -139.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.676499 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -50.374 Base-Backbone interact. energy: -1.139 local terms energy: -71.446841 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: 1.198 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -135.223755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.223755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.223755 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -41.075 Base-Backbone interact. energy: 1.114 local terms energy: -80.169835 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 1.448 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -420.445574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.445574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.445574 (E_RNA) where: Base-Base interactions energy: -289.069 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.433 local terms energy: -130.943196 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -29.064 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -389.073249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073249 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -116.935 Base-Backbone interact. energy: 0.862 local terms energy: -142.385193 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.053 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -383.479042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479042 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.086 local terms energy: -124.895376 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -25.993 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -332.429006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429006 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.273 local terms energy: -118.931927 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -22.497 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -279.765537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.765537 (E_RNA) where: Base-Base interactions energy: -168.657 where: short stacking energy: -80.503 Base-Backbone interact. energy: -2.215 local terms energy: -108.893524 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -10.916 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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -230.018796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.018796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.018796 (E_RNA) where: Base-Base interactions energy: -128.653 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.343 local terms energy: -101.023322 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -5.982 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -164.457549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.457549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.457549 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -62.510 Base-Backbone interact. energy: -0.213 local terms energy: -96.445392 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -8.728 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -178.749624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.749624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.749624 (E_RNA) where: Base-Base interactions energy: -85.653 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.688 local terms energy: -92.408655 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -7.773 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -134.991668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.991668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.991668 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -48.288 Base-Backbone interact. energy: 1.894 local terms energy: -86.889655 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: 1.068 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -123.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910774 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -39.704 Base-Backbone interact. energy: -1.768 local terms energy: -78.501077 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: 0.325 tors. eta vs tors. theta energy: 0.361 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -433.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344659 (E_RNA) where: Base-Base interactions energy: -296.434 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.125 local terms energy: -136.785719 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -29.190 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -393.722867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722867 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.697 local terms energy: -132.364459 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -27.521 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -399.745366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745366 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.193 local terms energy: -149.629763 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -41.330 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -323.299008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299008 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -91.606 Base-Backbone interact. energy: 1.187 local terms energy: -121.658661 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -21.160 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -257.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.259300 (E_RNA) where: Base-Base interactions energy: -142.864 where: short stacking energy: -77.458 Base-Backbone interact. energy: 0.738 local terms energy: -115.133034 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -13.809 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -238.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.492650 (E_RNA) where: Base-Base interactions energy: -120.098 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.167 local terms energy: -118.227069 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -13.316 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -192.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.365843 (E_RNA) where: Base-Base interactions energy: -96.856 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.136 local terms energy: -95.374573 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -156.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.522546 (E_RNA) where: Base-Base interactions energy: -66.114 where: short stacking energy: -58.343 Base-Backbone interact. energy: 1.048 local terms energy: -91.456265 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -14.214 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -156.786678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.786678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.786678 (E_RNA) where: Base-Base interactions energy: -78.145 where: short stacking energy: -51.436 Base-Backbone interact. energy: -1.675 local terms energy: -76.966977 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -1.689 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.124206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.124206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.124206 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.471 local terms energy: -80.967173 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -3.347 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -440.768141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768141 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.623 local terms energy: -142.281661 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.613 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -420.720200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.720200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720200 (E_RNA) where: Base-Base interactions energy: -280.292 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.373 local terms energy: -140.055725 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -39.253 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -407.833583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.833583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.833583 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.183 local terms energy: -148.961570 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -38.335 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: 14 Temperature: 1.050000 Total energy: -337.803432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.803432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.803432 (E_RNA) where: Base-Base interactions energy: -215.561 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.194 local terms energy: -122.047725 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -27.477 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -296.489388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.489388 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.279 local terms energy: -120.706372 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -20.851 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -251.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272817 (E_RNA) where: Base-Base interactions energy: -144.374 where: short stacking energy: -67.936 Base-Backbone interact. energy: -1.400 local terms energy: -105.498791 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -9.576 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -215.969231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.969231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.969231 (E_RNA) where: Base-Base interactions energy: -121.810 where: short stacking energy: -56.520 Base-Backbone interact. energy: -1.481 local terms energy: -92.678171 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -6.114 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: 14 Temperature: 1.250000 Total energy: -149.447735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.447735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.447735 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -64.890 Base-Backbone interact. energy: 1.049 local terms energy: -85.459147 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -10.316 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -149.864452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.864452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.864452 (E_RNA) where: Base-Base interactions energy: -58.894 where: short stacking energy: -58.578 Base-Backbone interact. energy: -0.652 local terms energy: -90.318426 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -2.332 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -136.005243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.005243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.005243 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.118 local terms energy: -89.600059 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -1.963 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -443.269132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.269132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.269132 (E_RNA) where: Base-Base interactions energy: -304.445 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.769 local terms energy: -138.054877 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -30.530 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -419.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.614252 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -117.366 Base-Backbone interact. energy: -1.142 local terms energy: -140.500647 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -33.966 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -412.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.552048 (E_RNA) where: Base-Base interactions energy: -264.680 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.717 local terms energy: -147.154676 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -37.183 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -332.309165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309165 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.324 local terms energy: -126.910515 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.448 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -303.689930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.689930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.689930 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -95.165 Base-Backbone interact. energy: 0.058 local terms energy: -128.337275 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -20.699 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -279.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.211513 (E_RNA) where: Base-Base interactions energy: -171.506 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.240 local terms energy: -107.465157 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -17.659 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -193.427930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.427930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.427930 (E_RNA) where: Base-Base interactions energy: -102.018 where: short stacking energy: -64.704 Base-Backbone interact. energy: -1.346 local terms energy: -90.063925 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -11.090 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -150.155871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.155871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.155871 (E_RNA) where: Base-Base interactions energy: -50.860 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.289 local terms energy: -99.007040 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -4.912 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -140.480893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.480893 (E_RNA) where: Base-Base interactions energy: -52.046 where: short stacking energy: -38.950 Base-Backbone interact. energy: -1.831 local terms energy: -86.603449 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: 1.442 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -139.842745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.842745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.842745 (E_RNA) where: Base-Base interactions energy: -54.023 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.577 local terms energy: -85.242436 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -1.457 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -444.928776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.928776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928776 (E_RNA) where: Base-Base interactions energy: -310.554 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.331 local terms energy: -134.043811 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -30.566 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -419.027496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.027496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027496 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -119.881 Base-Backbone interact. energy: 0.174 local terms energy: -129.243652 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.149 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -411.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709910 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.805 local terms energy: -140.260825 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.468 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -348.369765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.369765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369765 (E_RNA) where: Base-Base interactions energy: -229.732 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.753 local terms energy: -117.884257 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -24.411 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -279.407868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.407868 (E_RNA) where: Base-Base interactions energy: -166.567 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.142 local terms energy: -112.699057 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -19.744 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: 16 Temperature: 1.150000 Total energy: -286.682940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.682940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.682940 (E_RNA) where: Base-Base interactions energy: -170.335 where: short stacking energy: -106.011 Base-Backbone interact. energy: -0.134 local terms energy: -116.214227 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -25.572 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -203.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.640875 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -71.757 Base-Backbone interact. energy: 0.006 local terms energy: -100.428579 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -12.066 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -143.101687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.101687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.101687 (E_RNA) where: Base-Base interactions energy: -50.929 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.320 local terms energy: -91.852355 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -2.163 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -148.286125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.286125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.286125 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.842 local terms energy: -87.079145 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -3.654 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -139.988936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.988936 (E_RNA) where: Base-Base interactions energy: -56.959 where: short stacking energy: -44.093 Base-Backbone interact. energy: 2.034 local terms energy: -85.063447 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 3.997 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -451.902841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.902841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902841 (E_RNA) where: Base-Base interactions energy: -310.772 where: short stacking energy: -134.492 Base-Backbone interact. energy: -1.427 local terms energy: -139.704180 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -37.041 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -434.436787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.436787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.436787 (E_RNA) where: Base-Base interactions energy: -279.725 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.300 local terms energy: -154.411887 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.062 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -424.579061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.579061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.579061 (E_RNA) where: Base-Base interactions energy: -288.627 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.887 local terms energy: -135.064923 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.668 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -360.528731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.528731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.528731 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -102.779 Base-Backbone interact. energy: -1.157 local terms energy: -139.979521 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -25.289 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -276.041483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.041483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.041483 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.136 local terms energy: -110.387626 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -20.213 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -261.752984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.752984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.752984 (E_RNA) where: Base-Base interactions energy: -150.142 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.192 local terms energy: -111.419285 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -16.119 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -161.042896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.042896 (E_RNA) where: Base-Base interactions energy: -56.053 where: short stacking energy: -55.464 Base-Backbone interact. energy: 0.947 local terms energy: -105.936595 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -4.280 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -152.516372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.516372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.516372 (E_RNA) where: Base-Base interactions energy: -62.745 where: short stacking energy: -58.458 Base-Backbone interact. energy: 0.291 local terms energy: -90.061740 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -0.334 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -145.747021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.747021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.747021 (E_RNA) where: Base-Base interactions energy: -56.952 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.045 local terms energy: -88.749769 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -7.358 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -126.178910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.178910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.178910 (E_RNA) where: Base-Base interactions energy: -52.237 where: short stacking energy: -41.700 Base-Backbone interact. energy: 0.976 local terms energy: -74.917775 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -2.434 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: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -459.779102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.779102 (E_RNA) where: Base-Base interactions energy: -320.132 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.282 local terms energy: -139.929065 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -38.088 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: 18 Temperature: 0.950000 Total energy: -440.011733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.011733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.011733 (E_RNA) where: Base-Base interactions energy: -301.039 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.789 local terms energy: -138.184661 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -31.231 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -427.127369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.127369 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.746 local terms energy: -138.440994 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.561 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: 18 Temperature: 1.050000 Total energy: -353.701393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701393 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.226 local terms energy: -123.086888 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -27.103 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -286.986790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.986790 (E_RNA) where: Base-Base interactions energy: -158.286 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.578 local terms energy: -128.122643 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -284.472305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.472305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.472305 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.042 local terms energy: -124.113659 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -26.289 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -169.061091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.061091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.061091 (E_RNA) where: Base-Base interactions energy: -72.182 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.478 local terms energy: -96.401103 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -14.697 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -156.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.869062 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.115 local terms energy: -92.235831 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -7.237 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -144.392034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.392034 (E_RNA) where: Base-Base interactions energy: -50.836 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.195 local terms energy: -93.361136 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -3.032 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -129.221682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.221682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.221682 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -46.056 Base-Backbone interact. energy: 4.022 local terms energy: -87.618112 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -4.591 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -466.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022782 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.376 local terms energy: -136.166852 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.043 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -440.777890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.777890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777890 (E_RNA) where: Base-Base interactions energy: -304.100 where: short stacking energy: -136.248 Base-Backbone interact. energy: 0.568 local terms energy: -137.245118 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.100 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -427.863604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.863604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.863604 (E_RNA) where: Base-Base interactions energy: -293.610 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.153 local terms energy: -134.100457 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -33.770 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -340.068679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.068679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.068679 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -115.430 Base-Backbone interact. energy: -1.099 local terms energy: -132.080695 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -32.995 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -304.962093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.962093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.962093 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -112.256 Base-Backbone interact. energy: 0.986 local terms energy: -125.158013 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -31.956 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -275.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593720 (E_RNA) where: Base-Base interactions energy: -159.364 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.379 local terms energy: -115.851593 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -26.204 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -212.413029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.413029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.413029 (E_RNA) where: Base-Base interactions energy: -113.492 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.183 local terms energy: -98.737272 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -7.883 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -195.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.536552 (E_RNA) where: Base-Base interactions energy: -103.841 where: short stacking energy: -53.044 Base-Backbone interact. energy: 0.209 local terms energy: -91.905068 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -5.367 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: 19 Temperature: 1.300000 Total energy: -136.041396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.041396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.041396 (E_RNA) where: Base-Base interactions energy: -45.716 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.391 local terms energy: -89.934733 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -2.318 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -148.518524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.518524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.518524 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -48.564 Base-Backbone interact. energy: -1.426 local terms energy: -90.599445 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -6.302 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: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -466.355959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355959 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.249 local terms energy: -144.678940 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.463 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -433.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.777170 (E_RNA) where: Base-Base interactions energy: -305.482 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.647 local terms energy: -127.648052 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -36.586 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -424.958641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.958641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.958641 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.533 local terms energy: -138.875272 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -30.054 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -305.973044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.973044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.973044 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -83.771 Base-Backbone interact. energy: -1.349 local terms energy: -120.791826 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -19.042 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -294.750936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.750936 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -106.490 Base-Backbone interact. energy: 0.308 local terms energy: -123.156002 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -26.784 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -269.643511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643511 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.225 local terms energy: -116.254267 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -17.943 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -225.679141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.679141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679141 (E_RNA) where: Base-Base interactions energy: -129.531 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.117 local terms energy: -96.031575 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -6.034 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -163.660043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.660043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.660043 (E_RNA) where: Base-Base interactions energy: -63.579 where: short stacking energy: -52.885 Base-Backbone interact. energy: 0.627 local terms energy: -100.708334 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -1.615 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: 20 Temperature: 1.300000 Total energy: -134.063332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.063332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.063332 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -28.791 Base-Backbone interact. energy: 0.033 local terms energy: -86.599241 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: 3.823 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: 20 Temperature: 1.350000 Total energy: -157.564298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.564298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.564298 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -60.228 Base-Backbone interact. energy: 0.742 local terms energy: -90.650347 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -8.624 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -470.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.688400 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.768 local terms energy: -152.021867 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -38.558 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -448.773063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.773063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.773063 (E_RNA) where: Base-Base interactions energy: -311.897 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.953 local terms energy: -135.923379 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.535 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -413.999317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.999317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.999317 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.161 local terms energy: -125.418450 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -27.114 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -318.829630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.829630 (E_RNA) where: Base-Base interactions energy: -193.683 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.940 local terms energy: -124.207021 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -23.102 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -296.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.438618 (E_RNA) where: Base-Base interactions energy: -183.262 where: short stacking energy: -90.395 Base-Backbone interact. energy: -0.995 local terms energy: -112.181055 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -17.976 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -263.280629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.280629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.280629 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -95.510 Base-Backbone interact. energy: 2.490 local terms energy: -110.145338 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.080 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -259.404424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.404424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.404424 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -75.650 Base-Backbone interact. energy: 0.457 local terms energy: -109.284196 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -17.303 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: 21 Temperature: 1.250000 Total energy: -150.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.822162 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -36.569 Base-Backbone interact. energy: -0.349 local terms energy: -100.453616 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -1.651 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -140.737280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.737280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.737280 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -52.443 Base-Backbone interact. energy: 0.906 local terms energy: -77.428867 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -2.003 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -127.248783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.248783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.248783 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -42.667 Base-Backbone interact. energy: -0.475 local terms energy: -77.521801 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -0.404 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -461.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.702549 (E_RNA) where: Base-Base interactions energy: -322.166 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.671 local terms energy: -138.866083 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -40.247 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: 22 Temperature: 0.950000 Total energy: -457.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.339048 (E_RNA) where: Base-Base interactions energy: -320.597 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.098 local terms energy: -136.643675 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.103 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -426.078961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.078961 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -123.849 Base-Backbone interact. energy: -1.005 local terms energy: -132.556459 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.376 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -304.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.125877 (E_RNA) where: Base-Base interactions energy: -181.368 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.802 local terms energy: -121.956515 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -26.842 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -288.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.119155 (E_RNA) where: Base-Base interactions energy: -167.043 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.829 local terms energy: -120.247139 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.680 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -280.111872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.111872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.111872 (E_RNA) where: Base-Base interactions energy: -174.727 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.244 local terms energy: -105.140244 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -20.466 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -161.010309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.010309 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.667 local terms energy: -99.155520 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -7.544 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -188.058847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.058847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.058847 (E_RNA) where: Base-Base interactions energy: -96.465 where: short stacking energy: -46.686 Base-Backbone interact. energy: -0.838 local terms energy: -90.755819 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -139.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.782125 (E_RNA) where: Base-Base interactions energy: -53.143 where: short stacking energy: -53.143 Base-Backbone interact. energy: 2.422 local terms energy: -89.060164 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -8.971 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -131.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.197486 (E_RNA) where: Base-Base interactions energy: -57.159 where: short stacking energy: -41.846 Base-Backbone interact. energy: 0.889 local terms energy: -74.927455 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -5.275 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -453.099309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099309 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.754 local terms energy: -147.705363 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -38.799 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -436.176107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.176107 (E_RNA) where: Base-Base interactions energy: -293.082 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.870 local terms energy: -142.224335 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -35.218 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -450.607845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607845 (E_RNA) where: Base-Base interactions energy: -304.082 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.260 local terms energy: -146.265763 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -35.419 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -314.118122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118122 (E_RNA) where: Base-Base interactions energy: -187.786 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.128 local terms energy: -126.204481 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -26.189 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: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -290.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.579962 (E_RNA) where: Base-Base interactions energy: -179.730 where: short stacking energy: -100.864 Base-Backbone interact. energy: 1.341 local terms energy: -112.190646 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -22.666 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -276.779375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.779375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.779375 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -78.861 Base-Backbone interact. energy: -1.006 local terms energy: -109.380275 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -20.897 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -143.164713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.164713 (E_RNA) where: Base-Base interactions energy: -39.279 where: short stacking energy: -38.510 Base-Backbone interact. energy: -0.904 local terms energy: -102.981254 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -1.750 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -151.941933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.941933 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -43.377 Base-Backbone interact. energy: -0.424 local terms energy: -94.076928 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -3.249 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -165.585114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.585114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.585114 (E_RNA) where: Base-Base interactions energy: -74.410 where: short stacking energy: -42.872 Base-Backbone interact. energy: 0.536 local terms energy: -91.711175 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -5.948 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -130.893791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.893791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.893791 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.033 local terms energy: -72.559386 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 2.814 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -431.663833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.663833 (E_RNA) where: Base-Base interactions energy: -284.900 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.838 local terms energy: -145.926333 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -31.499 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -435.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.713996 (E_RNA) where: Base-Base interactions energy: -300.490 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.802 local terms energy: -134.422249 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -29.059 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -438.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.365696 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.278 local terms energy: -137.931849 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -329.695013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.695013 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.185 local terms energy: -121.244824 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -22.388 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -318.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.557772 (E_RNA) where: Base-Base interactions energy: -189.569 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.336 local terms energy: -128.653063 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -26.952 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -254.325475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.325475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.325475 (E_RNA) where: Base-Base interactions energy: -144.360 where: short stacking energy: -85.579 Base-Backbone interact. energy: -0.256 local terms energy: -109.710121 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -17.353 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -161.598453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.598453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.598453 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.195 local terms energy: -95.023645 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -13.414 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -169.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.978398 (E_RNA) where: Base-Base interactions energy: -68.375 where: short stacking energy: -50.596 Base-Backbone interact. energy: -1.661 local terms energy: -99.942596 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -4.986 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -136.777533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.777533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.777533 (E_RNA) where: Base-Base interactions energy: -49.172 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.732 local terms energy: -86.873609 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: 1.301 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: 24 Temperature: 1.350000 Total energy: -140.203625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.203625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.203625 (E_RNA) where: Base-Base interactions energy: -61.790 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.913 local terms energy: -77.500591 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: 8.518 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: 25 Temperature: 0.900000 Total energy: -442.526412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.526412 (E_RNA) where: Base-Base interactions energy: -303.419 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.703 local terms energy: -138.404027 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -34.268 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -436.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790675 (E_RNA) where: Base-Base interactions energy: -297.851 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.303 local terms energy: -138.637333 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -42.400 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -430.550584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.550584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550584 (E_RNA) where: Base-Base interactions energy: -295.483 where: short stacking energy: -122.085 Base-Backbone interact. energy: -1.149 local terms energy: -133.918560 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -34.632 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -324.006488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.006488 (E_RNA) where: Base-Base interactions energy: -207.140 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.218 local terms energy: -116.648565 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -26.926 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -267.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.040580 (E_RNA) where: Base-Base interactions energy: -153.481 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.456 local terms energy: -113.103974 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -13.678 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -251.366104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.366104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.366104 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -87.750 Base-Backbone interact. energy: -0.113 local terms energy: -114.172223 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -20.216 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -168.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731406 (E_RNA) where: Base-Base interactions energy: -78.403 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.366 local terms energy: -89.962177 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -1.820 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: 25 Temperature: 1.250000 Total energy: -154.887775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887775 (E_RNA) where: Base-Base interactions energy: -52.260 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.066 local terms energy: -102.561689 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -1.857 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -140.504688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.504688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.504688 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.567 local terms energy: -90.365646 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: 2.282 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -134.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685846 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.386 local terms energy: -90.499238 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: 2.707 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -462.608110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608110 (E_RNA) where: Base-Base interactions energy: -324.425 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.224 local terms energy: -137.958205 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -33.111 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -442.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.416355 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.338 local terms energy: -131.613945 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -35.675 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -415.952920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.952920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.952920 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.915 local terms energy: -126.203075 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -32.661 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -314.694941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694941 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -101.821 Base-Backbone interact. energy: -0.043 local terms energy: -130.058068 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -24.423 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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -278.373977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.373977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.373977 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -94.373 Base-Backbone interact. energy: 1.486 local terms energy: -111.535152 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -16.576 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -243.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620103 (E_RNA) where: Base-Base interactions energy: -131.579 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.545 local terms energy: -111.496206 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -18.733 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -205.751571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.751571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.751571 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -72.313 Base-Backbone interact. energy: -0.225 local terms energy: -100.062345 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -14.756 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -144.494471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.494471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.494471 (E_RNA) where: Base-Base interactions energy: -54.277 where: short stacking energy: -47.521 Base-Backbone interact. energy: -0.207 local terms energy: -90.009883 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -7.546 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -146.626106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.626106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.626106 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -45.099 Base-Backbone interact. energy: -0.576 local terms energy: -96.979814 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -3.168 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: 26 Temperature: 1.350000 Total energy: -136.426016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.426016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.426016 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -46.239 Base-Backbone interact. energy: 0.577 local terms energy: -82.275195 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -8.542 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -461.627976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.627976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627976 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.007 local terms energy: -154.617564 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -37.560 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -434.594162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594162 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.640 local terms energy: -139.996453 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -39.161 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -423.268402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268402 (E_RNA) where: Base-Base interactions energy: -275.450 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.112 local terms energy: -147.706376 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.813 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -291.000265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000265 (E_RNA) where: Base-Base interactions energy: -170.776 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.439 local terms energy: -119.785690 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -16.330 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -291.433076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.433076 (E_RNA) where: Base-Base interactions energy: -174.553 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.551 local terms energy: -116.328720 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.892 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -258.324979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.324979 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -76.722 Base-Backbone interact. energy: -0.840 local terms energy: -111.414087 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -20.722 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -202.923334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923334 (E_RNA) where: Base-Base interactions energy: -104.367 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.761 local terms energy: -97.795727 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -7.711 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -180.161296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.161296 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.064 local terms energy: -101.918742 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -8.162 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -204.685640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.685640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.685640 (E_RNA) where: Base-Base interactions energy: -102.357 where: short stacking energy: -60.409 Base-Backbone interact. energy: 1.076 local terms energy: -103.404841 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -4.734 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -137.357836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357836 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -47.429 Base-Backbone interact. energy: 0.246 local terms energy: -90.174948 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -8.236 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -448.764059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.764059 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -138.984 Base-Backbone interact. energy: 0.231 local terms energy: -141.834557 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -38.856 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -449.782474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.782474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782474 (E_RNA) where: Base-Base interactions energy: -302.844 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.016 local terms energy: -146.922386 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -34.555 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -437.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.885568 (E_RNA) where: Base-Base interactions energy: -297.293 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.624 local terms energy: -139.968253 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.866 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -315.834910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.834910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.834910 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -88.617 Base-Backbone interact. energy: -2.503 local terms energy: -117.088892 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -22.124 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -300.678634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.678634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.678634 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.360 local terms energy: -115.853117 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -27.990 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -260.846956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.846956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.846956 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -96.892 Base-Backbone interact. energy: -0.649 local terms energy: -98.117180 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -22.693 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -189.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.412090 (E_RNA) where: Base-Base interactions energy: -92.885 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.320 local terms energy: -96.207052 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -11.094 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -198.711011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.711011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.711011 (E_RNA) where: Base-Base interactions energy: -114.927 where: short stacking energy: -52.418 Base-Backbone interact. energy: 1.255 local terms energy: -85.039027 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -2.387 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -137.790480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.790480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.790480 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -44.917 Base-Backbone interact. energy: 0.981 local terms energy: -76.188853 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -4.813 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -134.224329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224329 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.309 local terms energy: -82.739530 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -1.266 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -424.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.465553 (E_RNA) where: Base-Base interactions energy: -295.858 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.653 local terms energy: -127.954274 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.180 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -463.093178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.093178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.093178 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.644 local terms energy: -140.627796 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.986 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -442.856475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.856475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.856475 (E_RNA) where: Base-Base interactions energy: -306.619 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.171 local terms energy: -136.066663 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -35.619 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -327.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995919 (E_RNA) where: Base-Base interactions energy: -198.993 where: short stacking energy: -96.533 Base-Backbone interact. energy: -1.375 local terms energy: -127.627745 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -19.474 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -274.003006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.003006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.003006 (E_RNA) where: Base-Base interactions energy: -159.550 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.422 local terms energy: -114.031218 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -20.242 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -280.824933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.824933 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -78.357 Base-Backbone interact. energy: 0.067 local terms energy: -110.990360 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -15.171 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -184.257852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.257852 (E_RNA) where: Base-Base interactions energy: -87.480 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.250 local terms energy: -96.527866 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -14.083 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -174.737286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.737286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737286 (E_RNA) where: Base-Base interactions energy: -96.439 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.307 local terms energy: -77.991296 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -7.172 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -156.007993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.007993 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -63.363 Base-Backbone interact. energy: 2.877 local terms energy: -89.968927 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -13.113 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: 29 Temperature: 1.350000 Total energy: -132.800690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.800690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.800690 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -43.480 Base-Backbone interact. energy: -1.553 local terms energy: -86.134144 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -7.568 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -468.597476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.597476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.597476 (E_RNA) where: Base-Base interactions energy: -321.695 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.981 local terms energy: -145.921629 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -40.319 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -430.393688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.393688 (E_RNA) where: Base-Base interactions energy: -290.186 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.205 local terms energy: -140.002211 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -36.272 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: 30 Temperature: 1.000000 Total energy: -435.490357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.490357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490357 (E_RNA) where: Base-Base interactions energy: -305.943 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.206 local terms energy: -129.341827 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.930 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -319.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285635 (E_RNA) where: Base-Base interactions energy: -209.536 where: short stacking energy: -87.281 Base-Backbone interact. energy: -1.307 local terms energy: -108.442552 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -13.909 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -277.091800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.091800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.091800 (E_RNA) where: Base-Base interactions energy: -171.217 where: short stacking energy: -78.254 Base-Backbone interact. energy: 0.404 local terms energy: -106.278822 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -18.354 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -299.253266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.253266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.253266 (E_RNA) where: Base-Base interactions energy: -176.218 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.325 local terms energy: -122.709835 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -34.832 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -157.563119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.563119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.563119 (E_RNA) where: Base-Base interactions energy: -59.859 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.290 local terms energy: -97.414302 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -4.776 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -140.110275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.110275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.110275 (E_RNA) where: Base-Base interactions energy: -53.218 where: short stacking energy: -48.939 Base-Backbone interact. energy: 2.127 local terms energy: -89.019325 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -2.683 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -137.061248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.061248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.061248 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -47.065 Base-Backbone interact. energy: -0.078 local terms energy: -86.501808 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -1.262 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -140.369359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.369359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.369359 (E_RNA) where: Base-Base interactions energy: -53.089 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.601 local terms energy: -86.678561 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -0.299 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -475.216597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216597 (E_RNA) where: Base-Base interactions energy: -325.055 where: short stacking energy: -143.074 Base-Backbone interact. energy: -1.060 local terms energy: -149.102086 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -41.941 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: 31 Temperature: 0.950000 Total energy: -447.139923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.139923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.139923 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.184 local terms energy: -145.061287 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.427 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -444.495418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.495418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.495418 (E_RNA) where: Base-Base interactions energy: -300.039 where: short stacking energy: -134.704 Base-Backbone interact. energy: 0.362 local terms energy: -144.818374 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -36.639 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -347.910205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.910205 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -110.372 Base-Backbone interact. energy: -1.381 local terms energy: -114.146179 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -24.973 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -280.458455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.458455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.458455 (E_RNA) where: Base-Base interactions energy: -170.281 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.229 local terms energy: -109.948900 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -15.251 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -284.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594563 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -88.183 Base-Backbone interact. energy: -1.540 local terms energy: -113.124417 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -18.310 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -160.153200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.153200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153200 (E_RNA) where: Base-Base interactions energy: -67.428 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.355 local terms energy: -92.369465 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -2.162 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -153.073078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.073078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.073078 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -42.145 Base-Backbone interact. energy: 0.130 local terms energy: -89.764843 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -3.053 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -139.560048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.560048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.560048 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -41.842 Base-Backbone interact. energy: 4.607 local terms energy: -97.641596 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -5.926 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -141.160176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.160176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160176 (E_RNA) where: Base-Base interactions energy: -45.269 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.357 local terms energy: -95.534292 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -7.174 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -474.742747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.742747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.742747 (E_RNA) where: Base-Base interactions energy: -336.339 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.263 local terms energy: -138.140913 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.404 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -456.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432643 (E_RNA) where: Base-Base interactions energy: -309.609 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.742 local terms energy: -146.081636 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -36.476 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -444.866107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866107 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.114 local terms energy: -148.244509 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.410 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -370.088372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.088372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088372 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -115.934 Base-Backbone interact. energy: 0.248 local terms energy: -126.672255 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -30.105 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -301.973268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.973268 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -103.787 Base-Backbone interact. energy: 1.565 local terms energy: -118.614869 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -25.344 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -280.631076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.631076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.631076 (E_RNA) where: Base-Base interactions energy: -158.105 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.526 local terms energy: -122.000175 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -29.875 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -160.549078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.549078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.549078 (E_RNA) where: Base-Base interactions energy: -62.009 where: short stacking energy: -62.001 Base-Backbone interact. energy: 0.720 local terms energy: -99.260894 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -5.371 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -146.961018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.961018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.961018 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -42.682 Base-Backbone interact. energy: 0.644 local terms energy: -96.920762 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -2.893 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: 32 Temperature: 1.300000 Total energy: -173.371872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.371872 (E_RNA) where: Base-Base interactions energy: -80.769 where: short stacking energy: -52.028 Base-Backbone interact. energy: 2.274 local terms energy: -94.877214 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -8.457 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -143.455527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.455527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.455527 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.316 local terms energy: -96.848035 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 3.012 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -467.683890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.683890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.683890 (E_RNA) where: Base-Base interactions energy: -321.955 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.194 local terms energy: -145.535128 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -37.720 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -445.481165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.481165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.481165 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.216 local terms energy: -132.706833 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -33.454 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -464.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.869376 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.014 local terms energy: -143.406143 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.282 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -361.812658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.812658 (E_RNA) where: Base-Base interactions energy: -218.056 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.227 local terms energy: -143.529395 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -32.026 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -279.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922373 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -90.790 Base-Backbone interact. energy: -1.357 local terms energy: -99.036344 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -17.376 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -290.985372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.985372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.985372 (E_RNA) where: Base-Base interactions energy: -167.977 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.227 local terms energy: -122.781778 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -21.179 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: 33 Temperature: 1.200000 Total energy: -160.286353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.286353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.286353 (E_RNA) where: Base-Base interactions energy: -67.250 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.452 local terms energy: -92.584296 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -2.320 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -231.879702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879702 (E_RNA) where: Base-Base interactions energy: -130.447 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.677 local terms energy: -100.755699 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -13.648 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -136.250003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.250003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.250003 (E_RNA) where: Base-Base interactions energy: -48.374 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.947 local terms energy: -86.929160 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -4.199 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -129.763044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.763044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.763044 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -43.568 Base-Backbone interact. energy: 2.289 local terms energy: -82.583342 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -0.407 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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -477.592135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592135 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.341 local terms energy: -156.538752 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -40.145 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -459.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963464 (E_RNA) where: Base-Base interactions energy: -310.268 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.132 local terms energy: -149.563029 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.324 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -448.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.190769 (E_RNA) where: Base-Base interactions energy: -307.639 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.343 local terms energy: -140.208763 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.742 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -398.578278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.578278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.578278 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -117.128 Base-Backbone interact. energy: -1.853 local terms energy: -141.181453 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -36.760 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -288.540964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.540964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.540964 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.362 local terms energy: -126.287646 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -24.777 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -264.346433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.346433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.346433 (E_RNA) where: Base-Base interactions energy: -163.249 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.302 local terms energy: -100.794845 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -14.500 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -224.077281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.077281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.077281 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -80.615 Base-Backbone interact. energy: 3.127 local terms energy: -90.380302 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -7.159 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: 34 Temperature: 1.250000 Total energy: -153.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.639049 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.601 local terms energy: -95.738095 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.736 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -153.449937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.449937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.449937 (E_RNA) where: Base-Base interactions energy: -60.653 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.251 local terms energy: -92.545198 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -10.826 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -128.573888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.573888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.573888 (E_RNA) where: Base-Base interactions energy: -40.358 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.408 local terms energy: -87.808166 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: 1.189 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -477.318591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318591 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.115 local terms energy: -147.907598 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -35.374 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -473.048469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048469 (E_RNA) where: Base-Base interactions energy: -331.706 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.251 local terms energy: -141.091484 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -34.656 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -447.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.174975 (E_RNA) where: Base-Base interactions energy: -308.445 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.471 local terms energy: -138.258342 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -37.783 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -395.159413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159413 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -121.846 Base-Backbone interact. energy: -1.505 local terms energy: -133.942204 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.703 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -296.959186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.959186 (E_RNA) where: Base-Base interactions energy: -180.554 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.248 local terms energy: -116.157387 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -26.148 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -243.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.996476 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -82.892 Base-Backbone interact. energy: 0.069 local terms energy: -103.629921 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -19.414 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -257.062929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062929 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.836 local terms energy: -106.150821 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -14.187 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -203.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.579153 (E_RNA) where: Base-Base interactions energy: -111.875 where: short stacking energy: -58.072 Base-Backbone interact. energy: -0.044 local terms energy: -91.660362 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -4.833 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: 35 Temperature: 1.300000 Total energy: -156.841267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.841267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.841267 (E_RNA) where: Base-Base interactions energy: -57.879 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.412 local terms energy: -98.549421 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.958 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -137.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.293048 (E_RNA) where: Base-Base interactions energy: -55.334 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.166 local terms energy: -81.793154 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 1.397 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -459.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.643548 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.803 local terms energy: -145.414069 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -33.698 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -452.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.067535 (E_RNA) where: Base-Base interactions energy: -306.792 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.167 local terms energy: -145.108111 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -36.235 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -481.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.563494 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.872 local terms energy: -145.789802 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -43.347 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -380.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.812546 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.767 local terms energy: -130.357102 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -32.852 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -292.095392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.095392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.095392 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.526 local terms energy: -103.422118 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -13.170 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -237.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410578 (E_RNA) where: Base-Base interactions energy: -123.502 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.391 local terms energy: -113.517346 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -18.603 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -229.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.128382 (E_RNA) where: Base-Base interactions energy: -127.777 where: short stacking energy: -78.701 Base-Backbone interact. energy: 0.961 local terms energy: -102.312153 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -10.206 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -250.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.885652 (E_RNA) where: Base-Base interactions energy: -149.430 where: short stacking energy: -75.151 Base-Backbone interact. energy: 0.242 local terms energy: -101.697349 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -12.160 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -149.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.807648 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -44.557 Base-Backbone interact. energy: -0.369 local terms energy: -78.340261 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -3.236 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -133.755130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.755130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.755130 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -47.325 Base-Backbone interact. energy: 0.573 local terms energy: -77.839642 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: 2.071 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -451.631793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.631793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.631793 (E_RNA) where: Base-Base interactions energy: -305.181 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.570 local terms energy: -145.880455 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -37.769 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -471.889141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889141 (E_RNA) where: Base-Base interactions energy: -322.842 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.423 local terms energy: -148.623516 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -42.732 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: 37 Temperature: 1.000000 Total energy: -474.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.056962 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.027 local terms energy: -146.947809 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -40.739 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -378.687511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.687511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687511 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -121.268 Base-Backbone interact. energy: -1.619 local terms energy: -132.761472 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -30.900 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -292.933368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.933368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.933368 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.168 local terms energy: -114.496398 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -20.658 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -227.001685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001685 (E_RNA) where: Base-Base interactions energy: -123.146 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.423 local terms energy: -103.432081 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -7.422 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -243.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436532 (E_RNA) where: Base-Base interactions energy: -130.504 where: short stacking energy: -73.409 Base-Backbone interact. energy: 0.978 local terms energy: -113.910548 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -23.228 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -271.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.257554 (E_RNA) where: Base-Base interactions energy: -173.686 where: short stacking energy: -88.978 Base-Backbone interact. energy: -1.401 local terms energy: -96.170186 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -20.967 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -153.356104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.356104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.356104 (E_RNA) where: Base-Base interactions energy: -63.872 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.305 local terms energy: -89.179314 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -9.921 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -136.384739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.384739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.384739 (E_RNA) where: Base-Base interactions energy: -51.610 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.194 local terms energy: -84.580385 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -6.103 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: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -472.227714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.227714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.227714 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.869 local terms energy: -140.218656 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.473 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -453.505634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.505634 (E_RNA) where: Base-Base interactions energy: -315.095 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.386 local terms energy: -138.024871 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.550 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -466.813206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.813206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813206 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -135.271 Base-Backbone interact. energy: 0.180 local terms energy: -147.801642 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -40.095 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -358.564125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564125 (E_RNA) where: Base-Base interactions energy: -226.009 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.776 local terms energy: -131.778834 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -32.244 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -263.290678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.290678 (E_RNA) where: Base-Base interactions energy: -145.535 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.201 local terms energy: -117.555329 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -23.021 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: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -250.002940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.002940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.002940 (E_RNA) where: Base-Base interactions energy: -142.184 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.456 local terms energy: -107.363322 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -15.262 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -324.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002484 (E_RNA) where: Base-Base interactions energy: -207.526 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.478 local terms energy: -115.998239 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.197 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -232.916752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916752 (E_RNA) where: Base-Base interactions energy: -139.911 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.597 local terms energy: -92.409443 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -14.035 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -131.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.355258 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.303 local terms energy: -84.611222 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -9.405 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -135.163673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.163673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.163673 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.746 local terms energy: -86.971486 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -7.064 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -466.583102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.583102 (E_RNA) where: Base-Base interactions energy: -325.776 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.435 local terms energy: -140.371934 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.427 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -478.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537675 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -143.402 Base-Backbone interact. energy: 0.005 local terms energy: -142.285598 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -41.974 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -453.615620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.615620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.615620 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.228 local terms energy: -137.100538 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -27.563 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -403.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.467356 (E_RNA) where: Base-Base interactions energy: -279.584 where: short stacking energy: -115.795 Base-Backbone interact. energy: -1.172 local terms energy: -122.710730 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -32.981 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -277.309879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.309879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.309879 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.329 local terms energy: -117.689549 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -23.680 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -324.270973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.270973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.270973 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.112 local terms energy: -115.464015 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -24.800 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -245.633540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.633540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.633540 (E_RNA) where: Base-Base interactions energy: -156.640 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.229 local terms energy: -88.764437 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -12.425 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -256.269469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.269469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.269469 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -71.015 Base-Backbone interact. energy: 0.093 local terms energy: -107.717700 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -13.336 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -129.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.953310 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -35.161 Base-Backbone interact. energy: 1.897 local terms energy: -78.915883 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: 1.974 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -124.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.141206 (E_RNA) where: Base-Base interactions energy: -46.955 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.483 local terms energy: -76.703390 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -0.981 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -488.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767684 (E_RNA) where: Base-Base interactions energy: -333.341 where: short stacking energy: -146.798 Base-Backbone interact. energy: 0.851 local terms energy: -156.277512 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.660 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -460.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867636 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.171 local terms energy: -127.123765 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.261 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -437.256099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256099 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -133.756 Base-Backbone interact. energy: -1.279 local terms energy: -137.203128 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.508 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -415.658491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.658491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.658491 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.616 local terms energy: -122.591280 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -343.948667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.948667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.948667 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.389 local terms energy: -110.889738 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -259.316774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316774 (E_RNA) where: Base-Base interactions energy: -155.592 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.108 local terms energy: -103.616315 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -16.243 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -260.835251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835251 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.410 local terms energy: -103.752240 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -20.946 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -233.194743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.194743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.194743 (E_RNA) where: Base-Base interactions energy: -139.559 where: short stacking energy: -73.068 Base-Backbone interact. energy: 0.582 local terms energy: -94.217373 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -10.505 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -143.553954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.553954 (E_RNA) where: Base-Base interactions energy: -42.225 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.276 local terms energy: -101.052628 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.548 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -134.041816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.041816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041816 (E_RNA) where: Base-Base interactions energy: -47.270 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.311 local terms energy: -86.461419 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -5.708 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -495.651577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651577 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.003 local terms energy: -162.525360 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.704 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -463.310440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310440 (E_RNA) where: Base-Base interactions energy: -328.660 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.272 local terms energy: -134.378083 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.744 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -437.398029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.398029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.398029 (E_RNA) where: Base-Base interactions energy: -298.114 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.725 local terms energy: -138.559404 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -30.436 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -391.767152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767152 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.494 local terms energy: -126.716403 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -29.251 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -380.230884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.230884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.230884 (E_RNA) where: Base-Base interactions energy: -252.234 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.126 local terms energy: -127.870794 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -271.066645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.066645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066645 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.086 local terms energy: -103.669971 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -14.134 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -222.461644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.461644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.461644 (E_RNA) where: Base-Base interactions energy: -122.414 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.158 local terms energy: -99.889356 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -11.570 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -158.912507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.912507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.912507 (E_RNA) where: Base-Base interactions energy: -58.882 where: short stacking energy: -51.832 Base-Backbone interact. energy: -0.132 local terms energy: -99.898166 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -11.393 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -207.004796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.004796 (E_RNA) where: Base-Base interactions energy: -113.814 where: short stacking energy: -62.465 Base-Backbone interact. energy: -0.507 local terms energy: -92.683585 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -6.179 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -121.355598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.355598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.355598 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -43.706 Base-Backbone interact. energy: -0.531 local terms energy: -77.118905 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: 1.800 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -480.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.099631 (E_RNA) where: Base-Base interactions energy: -346.485 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.644 local terms energy: -132.970039 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.851 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -488.026148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.026148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026148 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.977 local terms energy: -155.638968 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -45.316 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -444.268260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.268260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268260 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.353 local terms energy: -136.712608 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -35.342 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -390.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980586 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -114.770 Base-Backbone interact. energy: 0.266 local terms energy: -133.059433 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -29.127 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -418.797203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.797203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.797203 (E_RNA) where: Base-Base interactions energy: -282.371 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.110 local terms energy: -136.316736 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -34.178 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -290.762712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.762712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.762712 (E_RNA) where: Base-Base interactions energy: -168.652 where: short stacking energy: -99.179 Base-Backbone interact. energy: -0.124 local terms energy: -121.985912 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -20.626 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -211.102012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.102012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.102012 (E_RNA) where: Base-Base interactions energy: -114.364 where: short stacking energy: -76.316 Base-Backbone interact. energy: 0.384 local terms energy: -97.122562 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -8.074 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -152.059034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.059034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.059034 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -39.888 Base-Backbone interact. energy: -0.578 local terms energy: -89.987026 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -2.881 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -222.033627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.033627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.033627 (E_RNA) where: Base-Base interactions energy: -126.837 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.748 local terms energy: -94.448867 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -14.825 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -123.991236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.991236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.991236 (E_RNA) where: Base-Base interactions energy: -36.274 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.275 local terms energy: -87.442143 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: 0.233 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -489.213769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213769 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.158 local terms energy: -150.179777 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -39.685 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -494.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681927 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.354 local terms energy: -159.665525 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.201 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -433.911943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.911943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.911943 (E_RNA) where: Base-Base interactions energy: -297.438 where: short stacking energy: -122.606 Base-Backbone interact. energy: -1.532 local terms energy: -134.941760 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.164 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -433.316889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.316889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316889 (E_RNA) where: Base-Base interactions energy: -293.793 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.289 local terms energy: -139.234782 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.648 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -397.570492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.570492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.570492 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.610 local terms energy: -127.178721 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -29.190 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -255.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.263062 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.138 local terms energy: -115.178826 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -22.692 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -259.978371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.978371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.978371 (E_RNA) where: Base-Base interactions energy: -152.212 where: short stacking energy: -73.267 Base-Backbone interact. energy: 0.952 local terms energy: -108.718942 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -17.101 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -243.551922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.551922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.551922 (E_RNA) where: Base-Base interactions energy: -141.523 where: short stacking energy: -67.704 Base-Backbone interact. energy: 0.354 local terms energy: -102.382446 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -10.846 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -146.449836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.449836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.449836 (E_RNA) where: Base-Base interactions energy: -56.664 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.039 local terms energy: -89.747190 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: 0.352 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -124.960542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.960542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.960542 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.175 local terms energy: -81.855739 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: 0.971 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -495.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468229 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.685 local terms energy: -153.155824 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.207 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -484.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.895727 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -140.887 Base-Backbone interact. energy: -1.295 local terms energy: -155.502884 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -45.175 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -443.544471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.544471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544471 (E_RNA) where: Base-Base interactions energy: -297.728 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.510 local terms energy: -145.307035 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -40.088 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -430.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.503489 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.016 local terms energy: -132.483192 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -29.623 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -387.498485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.498485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.498485 (E_RNA) where: Base-Base interactions energy: -249.419 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.382 local terms energy: -137.697754 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -27.869 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -212.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.978402 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.213 local terms energy: -96.823986 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -8.162 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -267.489485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.489485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.489485 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -76.176 Base-Backbone interact. energy: -0.752 local terms energy: -112.029684 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -15.050 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -261.450292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.450292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450292 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.876 local terms energy: -110.241616 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -16.572 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -137.290949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.290949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.290949 (E_RNA) where: Base-Base interactions energy: -50.075 where: short stacking energy: -39.743 Base-Backbone interact. energy: -0.869 local terms energy: -86.346733 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -4.434 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: 44 Temperature: 1.350000 Total energy: -124.971921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.971921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.971921 (E_RNA) where: Base-Base interactions energy: -52.392 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.057 local terms energy: -72.522550 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: 4.383 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -503.329008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329008 (E_RNA) where: Base-Base interactions energy: -341.486 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.868 local terms energy: -160.975914 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.559 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -466.347349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.347349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.347349 (E_RNA) where: Base-Base interactions energy: -315.084 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.170 local terms energy: -151.093407 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.613 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -440.429884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.429884 (E_RNA) where: Base-Base interactions energy: -296.198 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.437 local terms energy: -143.794940 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.572 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -430.666759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.666759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.666759 (E_RNA) where: Base-Base interactions energy: -302.797 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.257 local terms energy: -127.612788 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.176 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -397.091214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.091214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.091214 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -102.008 Base-Backbone interact. energy: 0.099 local terms energy: -135.255856 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.268 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -261.072095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072095 (E_RNA) where: Base-Base interactions energy: -134.144 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.529 local terms energy: -126.399041 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -209.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.770693 (E_RNA) where: Base-Base interactions energy: -112.448 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.238 local terms energy: -97.085006 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -16.425 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -254.739717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.739717 (E_RNA) where: Base-Base interactions energy: -145.131 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.373 local terms energy: -109.235728 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -17.618 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -140.605157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.605157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.605157 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -42.847 Base-Backbone interact. energy: -0.943 local terms energy: -88.767328 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: 2.806 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -139.998484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.998484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.998484 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.964 local terms energy: -70.293950 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -4.155 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: 46 Temperature: 0.900000 Total energy: -494.763325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.763325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763325 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.292 local terms energy: -160.475984 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.485 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -467.520158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.520158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.520158 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.008 local terms energy: -142.536261 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -41.147 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -449.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.157625 (E_RNA) where: Base-Base interactions energy: -306.096 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.135 local terms energy: -142.926664 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.730 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -421.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.386622 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.026 local terms energy: -136.793798 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -34.008 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -373.729113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.729113 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -117.334 Base-Backbone interact. energy: -0.689 local terms energy: -126.175047 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -27.694 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -249.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.411648 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -84.711 Base-Backbone interact. energy: 3.085 local terms energy: -105.731764 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.707 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -267.000955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.000955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.000955 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -99.100 Base-Backbone interact. energy: -0.154 local terms energy: -99.405198 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -24.728 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -217.394821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.394821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.394821 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.128 local terms energy: -116.214309 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.297 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -141.876626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.876626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.876626 (E_RNA) where: Base-Base interactions energy: -59.238 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.291 local terms energy: -82.348288 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -1.663 tors. eta vs tors. theta energy: -3.962 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -132.217411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.217411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.217411 (E_RNA) where: Base-Base interactions energy: -53.086 where: short stacking energy: -47.555 Base-Backbone interact. energy: 3.028 local terms energy: -82.159374 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 3.204 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -500.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860680 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -144.189 Base-Backbone interact. energy: 0.138 local terms energy: -154.857469 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -43.609 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -478.764062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.764062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.764062 (E_RNA) where: Base-Base interactions energy: -331.700 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.947 local terms energy: -146.117025 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -47.730 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: 47 Temperature: 1.000000 Total energy: -465.245793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.245793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.245793 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -137.304 Base-Backbone interact. energy: 0.358 local terms energy: -143.910325 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -37.053 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -425.371040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.371040 (E_RNA) where: Base-Base interactions energy: -280.977 where: short stacking energy: -128.686 Base-Backbone interact. energy: 0.148 local terms energy: -144.542763 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.636 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -397.578168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.578168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.578168 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.416 local terms energy: -126.825578 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -33.008 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -288.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.670117 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -92.545 Base-Backbone interact. energy: 1.517 local terms energy: -106.286940 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.391 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -261.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858758 (E_RNA) where: Base-Base interactions energy: -158.649 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.630 local terms energy: -102.579337 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -18.804 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -205.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.462940 (E_RNA) where: Base-Base interactions energy: -123.280 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.713 local terms energy: -81.470430 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -11.970 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -146.801561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.801561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.801561 (E_RNA) where: Base-Base interactions energy: -55.995 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.687 local terms energy: -90.119274 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -0.210 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -138.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.097609 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -32.759 Base-Backbone interact. energy: 0.010 local terms energy: -84.049743 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 2.422 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -492.536520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536520 (E_RNA) where: Base-Base interactions energy: -341.654 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.495 local terms energy: -150.387057 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -44.966 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -476.626243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626243 (E_RNA) where: Base-Base interactions energy: -322.375 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.218 local terms energy: -154.033416 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -45.700 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -460.466692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.466692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466692 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -129.231 Base-Backbone interact. energy: -1.840 local terms energy: -142.716679 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -32.893 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -433.450579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.450579 (E_RNA) where: Base-Base interactions energy: -285.321 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.126 local terms energy: -148.004380 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.981 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -381.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.140105 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.514 local terms energy: -127.918344 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -28.345 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -239.020333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.020333 (E_RNA) where: Base-Base interactions energy: -132.603 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.651 local terms energy: -105.766236 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -15.245 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -266.678745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.678745 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -84.748 Base-Backbone interact. energy: 0.237 local terms energy: -109.971340 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -20.279 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -243.367067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367067 (E_RNA) where: Base-Base interactions energy: -140.410 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.579 local terms energy: -102.378628 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -14.585 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -137.321320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.321320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.321320 (E_RNA) where: Base-Base interactions energy: -45.802 where: short stacking energy: -44.633 Base-Backbone interact. energy: 0.585 local terms energy: -92.104085 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -1.175 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -128.950047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.950047 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.791 local terms energy: -85.537530 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: 2.146 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -497.501313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.501313 (E_RNA) where: Base-Base interactions energy: -337.186 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.378 local terms energy: -159.937434 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -44.396 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -461.504297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.504297 (E_RNA) where: Base-Base interactions energy: -325.968 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.175 local terms energy: -135.361385 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.887 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -470.533106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.533106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533106 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.264 local terms energy: -144.890017 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.739 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -413.418390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.418390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.418390 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.256 local terms energy: -130.264679 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -28.753 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -400.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.130601 (E_RNA) where: Base-Base interactions energy: -269.521 where: short stacking energy: -104.315 Base-Backbone interact. energy: -1.139 local terms energy: -129.470688 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -29.312 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -243.852020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.852020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.852020 (E_RNA) where: Base-Base interactions energy: -131.739 where: short stacking energy: -68.903 Base-Backbone interact. energy: -0.481 local terms energy: -111.632564 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -13.229 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -240.888141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.888141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.888141 (E_RNA) where: Base-Base interactions energy: -132.733 where: short stacking energy: -66.963 Base-Backbone interact. energy: 0.446 local terms energy: -108.601052 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -11.082 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -242.007372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.007372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.007372 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.327 local terms energy: -113.620437 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -14.536 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: 49 Temperature: 1.300000 Total energy: -141.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.234024 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.275 local terms energy: -76.723524 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 3.014 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -127.572326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.572326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.572326 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -35.435 Base-Backbone interact. energy: 1.646 local terms energy: -90.937855 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -3.010 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -504.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.957352 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.847 local terms energy: -155.828738 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.239 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -452.596523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.596523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.596523 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.062 local terms energy: -140.210973 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.474 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -454.276168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.276168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.276168 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -134.470 Base-Backbone interact. energy: -1.850 local terms energy: -141.857463 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -37.953 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -413.896766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.896766 (E_RNA) where: Base-Base interactions energy: -280.675 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.005 local terms energy: -133.216970 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.292 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -388.370986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.370986 (E_RNA) where: Base-Base interactions energy: -256.584 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.336 local terms energy: -131.450815 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.541 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -282.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156285 (E_RNA) where: Base-Base interactions energy: -156.032 where: short stacking energy: -76.920 Base-Backbone interact. energy: 1.233 local terms energy: -127.357528 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -24.852 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -276.432377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.432377 (E_RNA) where: Base-Base interactions energy: -184.421 where: short stacking energy: -71.321 Base-Backbone interact. energy: 0.527 local terms energy: -92.538097 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -11.654 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -237.275343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.275343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.275343 (E_RNA) where: Base-Base interactions energy: -127.055 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.298 local terms energy: -109.922571 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -13.055 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -170.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.142418 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -42.781 Base-Backbone interact. energy: 1.112 local terms energy: -90.559554 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -0.639 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -139.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322816 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.567 local terms energy: -78.053996 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -4.152 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -497.737762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.737762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737762 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -152.501 Base-Backbone interact. energy: -1.327 local terms energy: -158.525923 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.857 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -471.811115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811115 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.814 local terms energy: -144.841959 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -42.227 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: 51 Temperature: 1.000000 Total energy: -447.245012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245012 (E_RNA) where: Base-Base interactions energy: -299.752 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.630 local terms energy: -146.863560 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -400.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.343325 (E_RNA) where: Base-Base interactions energy: -274.275 where: short stacking energy: -122.727 Base-Backbone interact. energy: 0.568 local terms energy: -126.636531 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -38.234 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -397.356616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.356616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.356616 (E_RNA) where: Base-Base interactions energy: -263.521 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.584 local terms energy: -133.252003 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -25.031 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -252.948783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.948783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.948783 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -82.700 Base-Backbone interact. energy: 0.235 local terms energy: -102.751643 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -17.892 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -270.987841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.987841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.987841 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.760 local terms energy: -105.146627 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.528 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -225.070264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.070264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.070264 (E_RNA) where: Base-Base interactions energy: -132.138 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.274 local terms energy: -92.658649 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -12.858 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -131.163477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163477 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -45.267 Base-Backbone interact. energy: -0.672 local terms energy: -83.740766 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -1.475 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -135.685093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.685093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.685093 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.300 local terms energy: -83.139907 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -5.504 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -511.130958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.130958 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -160.459 Base-Backbone interact. energy: 0.616 local terms energy: -155.002642 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -49.327 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -495.859914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.859914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859914 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.005 local terms energy: -160.418759 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -43.320 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -441.080311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.080311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080311 (E_RNA) where: Base-Base interactions energy: -320.413 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.833 local terms energy: -119.834423 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -38.326 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -422.362755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.362755 (E_RNA) where: Base-Base interactions energy: -290.959 where: short stacking energy: -134.751 Base-Backbone interact. energy: 0.364 local terms energy: -131.767725 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -35.217 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -396.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.231166 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.632 local terms energy: -128.325516 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -31.290 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -273.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.222108 (E_RNA) where: Base-Base interactions energy: -161.667 where: short stacking energy: -86.833 Base-Backbone interact. energy: 0.814 local terms energy: -112.368614 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -20.797 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -253.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.533532 (E_RNA) where: Base-Base interactions energy: -148.689 where: short stacking energy: -85.994 Base-Backbone interact. energy: -1.701 local terms energy: -103.142841 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -24.259 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -271.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.226758 (E_RNA) where: Base-Base interactions energy: -171.465 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.269 local terms energy: -99.492592 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -14.760 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -146.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.247395 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -43.217 Base-Backbone interact. energy: 1.048 local terms energy: -95.651110 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: 4.482 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -125.819830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.819830 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -36.469 Base-Backbone interact. energy: 0.746 local terms energy: -83.202188 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: 0.517 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: 53 Temperature: 0.900000 Total energy: -498.130734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130734 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.877 local terms energy: -149.127941 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.228 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: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -487.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.749367 (E_RNA) where: Base-Base interactions energy: -333.459 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.413 local terms energy: -153.876977 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -44.931 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -415.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.486896 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.217 local terms energy: -138.536857 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -30.912 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: 53 Temperature: 1.050000 Total energy: -407.538183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.538183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.538183 (E_RNA) where: Base-Base interactions energy: -274.398 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.207 local terms energy: -132.932670 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -31.480 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -425.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719387 (E_RNA) where: Base-Base interactions energy: -294.449 where: short stacking energy: -137.340 Base-Backbone interact. energy: -1.357 local terms energy: -129.913181 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -30.854 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -270.476244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.476244 (E_RNA) where: Base-Base interactions energy: -157.732 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.259 local terms energy: -112.484433 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -25.560 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -250.521670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.521670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.521670 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.583 local terms energy: -115.865453 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.512 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: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -285.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.791079 (E_RNA) where: Base-Base interactions energy: -186.346 where: short stacking energy: -79.179 Base-Backbone interact. energy: -1.283 local terms energy: -98.162152 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -17.962 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -139.471816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.471816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.471816 (E_RNA) where: Base-Base interactions energy: -41.237 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.303 local terms energy: -97.931269 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.399 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -142.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.443343 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -49.624 Base-Backbone interact. energy: 0.628 local terms energy: -88.413560 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -2.280 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -503.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895743 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -154.403 Base-Backbone interact. energy: -1.124 local terms energy: -164.441742 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.024 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -481.044675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.044675 (E_RNA) where: Base-Base interactions energy: -339.462 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.849 local terms energy: -140.733425 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -37.177 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: 54 Temperature: 1.000000 Total energy: -420.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.526515 (E_RNA) where: Base-Base interactions energy: -278.045 where: short stacking energy: -132.352 Base-Backbone interact. energy: -1.008 local terms energy: -141.472898 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.612 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -415.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.360077 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.481 local terms energy: -133.343841 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -30.148 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -407.335263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.335263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.335263 (E_RNA) where: Base-Base interactions energy: -272.012 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.770 local terms energy: -134.553613 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.828 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -278.319181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.319181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.319181 (E_RNA) where: Base-Base interactions energy: -156.705 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.102 local terms energy: -121.512691 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -21.619 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -284.558633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.558633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.558633 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -81.855 Base-Backbone interact. energy: 2.206 local terms energy: -104.195096 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -18.196 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: 54 Temperature: 1.250000 Total energy: -220.861804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.861804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.861804 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -63.357 Base-Backbone interact. energy: 1.431 local terms energy: -110.792600 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -10.694 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -149.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.301491 (E_RNA) where: Base-Base interactions energy: -55.848 where: short stacking energy: -32.689 Base-Backbone interact. energy: -1.672 local terms energy: -91.781849 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 2.181 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -121.714853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.714853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.714853 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.628 local terms energy: -91.920663 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -13.988 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -491.962598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962598 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -142.503 Base-Backbone interact. energy: 0.016 local terms energy: -150.203846 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -46.426 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -494.443194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.443194 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -144.085 Base-Backbone interact. energy: 0.730 local terms energy: -144.982010 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -42.364 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: 55 Temperature: 1.000000 Total energy: -460.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542724 (E_RNA) where: Base-Base interactions energy: -310.770 where: short stacking energy: -143.728 Base-Backbone interact. energy: 0.123 local terms energy: -149.895900 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -43.453 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -425.015896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.015896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.015896 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -130.183 Base-Backbone interact. energy: 0.325 local terms energy: -139.840114 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -32.661 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -407.838866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.838866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.838866 (E_RNA) where: Base-Base interactions energy: -276.586 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.163 local terms energy: -131.089481 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -34.935 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -262.876373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.876373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.876373 (E_RNA) where: Base-Base interactions energy: -149.846 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.417 local terms energy: -112.612589 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.550 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -278.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420343 (E_RNA) where: Base-Base interactions energy: -152.133 where: short stacking energy: -85.422 Base-Backbone interact. energy: -1.074 local terms energy: -125.213834 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -163.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.002196 (E_RNA) where: Base-Base interactions energy: -68.861 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.624 local terms energy: -93.517511 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -12.003 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -211.499673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.499673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.499673 (E_RNA) where: Base-Base interactions energy: -124.435 where: short stacking energy: -57.442 Base-Backbone interact. energy: 0.109 local terms energy: -87.173317 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -4.742 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: 55 Temperature: 1.350000 Total energy: -131.827526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.827526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.827526 (E_RNA) where: Base-Base interactions energy: -52.670 where: short stacking energy: -41.128 Base-Backbone interact. energy: 3.234 local terms energy: -82.390966 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -2.806 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -500.463716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.463716 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.020 local terms energy: -149.725168 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -46.372 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -487.885837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885837 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -132.269 Base-Backbone interact. energy: 0.585 local terms energy: -147.656102 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -38.374 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -439.154580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.154580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.154580 (E_RNA) where: Base-Base interactions energy: -293.884 where: short stacking energy: -125.274 Base-Backbone interact. energy: 1.987 local terms energy: -147.257382 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.004 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -445.576165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.576165 (E_RNA) where: Base-Base interactions energy: -298.965 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.067 local terms energy: -146.544217 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -47.715 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -417.669186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.669186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.669186 (E_RNA) where: Base-Base interactions energy: -286.097 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.801 local terms energy: -130.770738 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.421 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -297.645448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.645448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645448 (E_RNA) where: Base-Base interactions energy: -184.236 where: short stacking energy: -97.384 Base-Backbone interact. energy: 0.506 local terms energy: -113.914778 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.956 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -248.323304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.323304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.323304 (E_RNA) where: Base-Base interactions energy: -142.484 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.020 local terms energy: -105.819818 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -15.667 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -157.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.013701 (E_RNA) where: Base-Base interactions energy: -56.115 where: short stacking energy: -52.113 Base-Backbone interact. energy: -0.644 local terms energy: -100.255132 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -8.688 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -244.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.037831 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.715 local terms energy: -99.251348 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -16.612 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -149.858055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.858055 (E_RNA) where: Base-Base interactions energy: -57.906 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.384 local terms energy: -91.567754 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -0.187 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -500.262826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.262826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.262826 (E_RNA) where: Base-Base interactions energy: -344.440 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.076 local terms energy: -155.746015 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.730 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -457.194201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.194201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.194201 (E_RNA) where: Base-Base interactions energy: -311.042 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.173 local terms energy: -145.979261 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.733 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -476.749108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.749108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749108 (E_RNA) where: Base-Base interactions energy: -327.885 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.679 local terms energy: -148.185134 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -38.663 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -417.665781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.665781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.665781 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.210 local terms energy: -127.811112 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -31.965 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -437.938600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.938600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.938600 (E_RNA) where: Base-Base interactions energy: -295.400 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.542 local terms energy: -141.996996 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -41.930 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -263.689918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.689918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.689918 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -80.642 Base-Backbone interact. energy: 0.114 local terms energy: -117.750041 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -20.950 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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -297.224912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.224912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.224912 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -87.749 Base-Backbone interact. energy: -2.094 local terms energy: -107.226433 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -18.806 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -253.655163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.655163 (E_RNA) where: Base-Base interactions energy: -151.854 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.347 local terms energy: -101.454775 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -15.213 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -158.682517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.682517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682517 (E_RNA) where: Base-Base interactions energy: -72.140 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.703 local terms energy: -85.839303 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: 2.475 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -135.898780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.898780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.898780 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.696 local terms energy: -76.205611 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: 5.185 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -487.266920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266920 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.749 local terms energy: -153.527142 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.497 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -442.077272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.077272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077272 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.021 local terms energy: -146.009817 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.781 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -475.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.988047 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.217 local terms energy: -152.377031 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.872 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: 58 Temperature: 1.050000 Total energy: -409.909570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.909570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.909570 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -114.641 Base-Backbone interact. energy: -1.217 local terms energy: -134.318393 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -32.154 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -394.961371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.961371 (E_RNA) where: Base-Base interactions energy: -268.399 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.993 local terms energy: -125.569357 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -31.072 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -272.977255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.977255 (E_RNA) where: Base-Base interactions energy: -159.751 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.803 local terms energy: -112.423417 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -16.323 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -290.360485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360485 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -81.809 Base-Backbone interact. energy: 2.191 local terms energy: -101.122581 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -23.540 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -150.897644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.897644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.897644 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -40.587 Base-Backbone interact. energy: 0.299 local terms energy: -97.466490 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -4.122 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -159.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.982741 (E_RNA) where: Base-Base interactions energy: -76.514 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.195 local terms energy: -83.273769 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: 6.497 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -140.357218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.357218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.357218 (E_RNA) where: Base-Base interactions energy: -58.924 where: short stacking energy: -43.741 Base-Backbone interact. energy: -1.092 local terms energy: -80.340649 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -1.769 tors. eta vs tors. theta energy: -10.176 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -487.461688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461688 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -143.597 Base-Backbone interact. energy: -1.719 local terms energy: -150.333809 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -43.422 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -494.815648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815648 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -135.448 Base-Backbone interact. energy: 0.501 local terms energy: -144.714910 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -34.837 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -436.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.225474 (E_RNA) where: Base-Base interactions energy: -286.763 where: short stacking energy: -136.888 Base-Backbone interact. energy: -1.373 local terms energy: -148.089037 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -421.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.386977 (E_RNA) where: Base-Base interactions energy: -286.642 where: short stacking energy: -111.023 Base-Backbone interact. energy: 0.710 local terms energy: -135.454910 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -32.620 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -404.654922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.654922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654922 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -113.909 Base-Backbone interact. energy: -2.025 local terms energy: -117.401340 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -26.562 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -290.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.888325 (E_RNA) where: Base-Base interactions energy: -178.826 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.143 local terms energy: -111.919965 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -20.570 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -264.247613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.247613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.247613 (E_RNA) where: Base-Base interactions energy: -160.737 where: short stacking energy: -72.972 Base-Backbone interact. energy: -0.573 local terms energy: -102.937554 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -15.678 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: 59 Temperature: 1.250000 Total energy: -155.098470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.098470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.098470 (E_RNA) where: Base-Base interactions energy: -56.154 where: short stacking energy: -47.060 Base-Backbone interact. energy: 0.676 local terms energy: -99.620540 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.085 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -152.820774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.820774 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.459 local terms energy: -88.487872 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -10.669 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: 59 Temperature: 1.350000 Total energy: -136.460217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.460217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.460217 (E_RNA) where: Base-Base interactions energy: -54.833 where: short stacking energy: -46.812 Base-Backbone interact. energy: -1.133 local terms energy: -80.494198 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -0.265 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: 60 Temperature: 0.900000 Total energy: -484.204424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204424 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.294 local terms energy: -143.648614 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -41.288 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -484.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289373 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.022 local terms energy: -146.777261 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -44.808 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -449.588865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588865 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.212 local terms energy: -144.482646 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.467 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -425.582336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.582336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.582336 (E_RNA) where: Base-Base interactions energy: -288.270 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.190 local terms energy: -137.122892 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -40.908 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -425.893615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.893615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.893615 (E_RNA) where: Base-Base interactions energy: -299.455 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.351 local terms energy: -126.087653 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -26.472 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -284.679862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.679862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679862 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.377 local terms energy: -105.362021 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -15.253 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -269.768855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768855 (E_RNA) where: Base-Base interactions energy: -160.492 where: short stacking energy: -69.591 Base-Backbone interact. energy: -0.428 local terms energy: -108.849425 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -17.379 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -155.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.248768 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.059 local terms energy: -83.187958 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -0.332 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -142.374532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.374532 (E_RNA) where: Base-Base interactions energy: -66.072 where: short stacking energy: -50.668 Base-Backbone interact. energy: -0.303 local terms energy: -76.000227 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -2.171 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -138.602621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.602621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.602621 (E_RNA) where: Base-Base interactions energy: -68.460 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.314 local terms energy: -69.828147 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 0.314 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -484.386690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.386690 (E_RNA) where: Base-Base interactions energy: -343.896 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.146 local terms energy: -140.344721 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -39.919 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -481.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337114 (E_RNA) where: Base-Base interactions energy: -323.227 where: short stacking energy: -141.433 Base-Backbone interact. energy: -1.344 local terms energy: -156.765614 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.834 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -434.426513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.426513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426513 (E_RNA) where: Base-Base interactions energy: -292.395 where: short stacking energy: -142.599 Base-Backbone interact. energy: 0.118 local terms energy: -142.149372 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.215 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -416.727855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.727855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727855 (E_RNA) where: Base-Base interactions energy: -280.579 where: short stacking energy: -125.839 Base-Backbone interact. energy: -1.422 local terms energy: -134.727253 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -30.663 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: 61 Temperature: 1.100000 Total energy: -404.706949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.706949 (E_RNA) where: Base-Base interactions energy: -290.528 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.269 local terms energy: -113.909777 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -276.864520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.864520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864520 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.513 local terms energy: -107.901774 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -18.760 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -261.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.430309 (E_RNA) where: Base-Base interactions energy: -144.972 where: short stacking energy: -72.770 Base-Backbone interact. energy: -0.579 local terms energy: -115.879441 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -13.273 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -158.191032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.191032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.191032 (E_RNA) where: Base-Base interactions energy: -63.756 where: short stacking energy: -60.476 Base-Backbone interact. energy: 1.863 local terms energy: -96.298844 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -4.672 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -156.787654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.787654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.787654 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -60.551 Base-Backbone interact. energy: 0.218 local terms energy: -96.025713 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -8.459 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -131.326578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.326578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.326578 (E_RNA) where: Base-Base interactions energy: -56.262 where: short stacking energy: -38.644 Base-Backbone interact. energy: 1.340 local terms energy: -76.403738 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: 0.387 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -493.053031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053031 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.110 local terms energy: -150.786326 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -40.205 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -486.803972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.803972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803972 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.107 local terms energy: -143.718803 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.552 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -432.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.153540 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.128 local terms energy: -144.197133 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.619 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -436.343882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343882 (E_RNA) where: Base-Base interactions energy: -294.287 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.409 local terms energy: -141.647497 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.002 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -413.141121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.141121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.141121 (E_RNA) where: Base-Base interactions energy: -284.031 where: short stacking energy: -110.307 Base-Backbone interact. energy: 0.382 local terms energy: -129.492045 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -291.078504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078504 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -94.072 Base-Backbone interact. energy: 1.763 local terms energy: -118.140781 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -23.034 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -265.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262430 (E_RNA) where: Base-Base interactions energy: -149.694 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.296 local terms energy: -115.273140 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -26.308 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -146.483862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.483862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.483862 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.294 local terms energy: -81.918872 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: 5.313 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -145.879293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.879293 (E_RNA) where: Base-Base interactions energy: -54.060 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.879 local terms energy: -90.940097 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -0.577 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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -132.663048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.663048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.663048 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.099 local terms energy: -85.697287 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -2.110 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -492.889793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889793 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.046 local terms energy: -148.491846 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -43.677 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: 63 Temperature: 0.950000 Total energy: -483.734362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.734362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734362 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.129 local terms energy: -141.517860 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.388 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: 63 Temperature: 1.000000 Total energy: -438.180344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.180344 (E_RNA) where: Base-Base interactions energy: -295.663 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.548 local terms energy: -141.968971 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.077 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -405.620030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.620030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.620030 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -108.247 Base-Backbone interact. energy: -1.094 local terms energy: -138.697093 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -409.514478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.514478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.514478 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.324 local terms energy: -133.267005 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -30.664 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -271.793510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.793510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.793510 (E_RNA) where: Base-Base interactions energy: -161.612 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.332 local terms energy: -109.850036 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -17.699 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -278.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457028 (E_RNA) where: Base-Base interactions energy: -161.910 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.272 local terms energy: -116.275307 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -23.043 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: 63 Temperature: 1.250000 Total energy: -152.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.235844 (E_RNA) where: Base-Base interactions energy: -56.827 where: short stacking energy: -53.994 Base-Backbone interact. energy: -0.352 local terms energy: -95.057108 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -3.869 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -154.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.327507 (E_RNA) where: Base-Base interactions energy: -54.831 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.230 local terms energy: -99.266708 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -11.221 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -153.021604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.021604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.021604 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.307 local terms energy: -74.652386 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -496.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131900 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.070 local terms energy: -151.191072 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -38.155 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -484.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881919 (E_RNA) where: Base-Base interactions energy: -329.855 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.474 local terms energy: -154.552840 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -41.601 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -430.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.801212 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -128.075 Base-Backbone interact. energy: -1.317 local terms energy: -138.108046 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -43.056 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -428.972106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.972106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.972106 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.848 local terms energy: -131.700843 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -377.270183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.270183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.270183 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.094 local terms energy: -127.596274 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -28.627 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -262.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.717842 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.225 local terms energy: -110.405847 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -13.760 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -277.254365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.254365 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.227 local terms energy: -109.088914 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -19.907 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -153.898388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.898388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.898388 (E_RNA) where: Base-Base interactions energy: -53.203 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.397 local terms energy: -100.297948 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.298 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -151.935700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.935700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.935700 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.348 local terms energy: -83.675445 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -1.133 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.205701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.205701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.205701 (E_RNA) where: Base-Base interactions energy: -50.552 where: short stacking energy: -37.556 Base-Backbone interact. energy: 1.446 local terms energy: -81.100033 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 4.212 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -498.244978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.244978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244978 (E_RNA) where: Base-Base interactions energy: -341.964 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.897 local terms energy: -155.384341 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.728 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -490.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369703 (E_RNA) where: Base-Base interactions energy: -339.016 where: short stacking energy: -144.470 Base-Backbone interact. energy: 0.607 local terms energy: -151.961375 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.908 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -444.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.117510 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.351 local terms energy: -135.531848 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -36.938 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -386.593888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593888 (E_RNA) where: Base-Base interactions energy: -263.902 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.430 local terms energy: -122.262435 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -29.090 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -419.901865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.901865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.901865 (E_RNA) where: Base-Base interactions energy: -287.525 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.246 local terms energy: -132.131331 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -34.851 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -283.029803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.029803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.029803 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.711 local terms energy: -110.390178 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -22.378 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -269.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898862 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -85.464 Base-Backbone interact. energy: -1.455 local terms energy: -97.862036 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -16.247 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -141.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.600424 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.235 local terms energy: -89.547287 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -4.205 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -141.504949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.504949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.504949 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -44.097 Base-Backbone interact. energy: 1.289 local terms energy: -98.677419 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -1.031 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -168.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.931050 (E_RNA) where: Base-Base interactions energy: -85.379 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.616 local terms energy: -82.935686 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -7.799 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: 66 Temperature: 0.900000 Total energy: -488.504098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.504098 (E_RNA) where: Base-Base interactions energy: -344.197 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.809 local terms energy: -143.498723 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -39.855 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -487.048500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.048500 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.495 local terms energy: -139.834327 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -40.083 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -438.379498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379498 (E_RNA) where: Base-Base interactions energy: -293.970 where: short stacking energy: -131.258 Base-Backbone interact. energy: -0.975 local terms energy: -143.434678 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.687 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -428.377279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.377279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.377279 (E_RNA) where: Base-Base interactions energy: -295.577 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.866 local terms energy: -131.934733 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.643 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: 66 Temperature: 1.100000 Total energy: -427.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.691939 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -131.815 Base-Backbone interact. energy: 0.998 local terms energy: -137.431356 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -43.611 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -273.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.877962 (E_RNA) where: Base-Base interactions energy: -164.058 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.992 local terms energy: -108.828369 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -11.643 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -273.907002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907002 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.314 local terms energy: -118.360938 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -17.134 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -155.680435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.680435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.680435 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.417 local terms energy: -89.951618 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -2.616 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -149.693806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.693806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.693806 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -41.705 Base-Backbone interact. energy: -0.578 local terms energy: -89.776476 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -8.112 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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -153.706223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.706223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.706223 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -67.657 Base-Backbone interact. energy: -0.179 local terms energy: -85.871044 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -8.655 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -491.463048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463048 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.054 local terms energy: -142.872653 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -39.111 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -479.058243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.058243 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.252 local terms energy: -145.358755 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -38.829 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -436.327576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.327576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.327576 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.662 local terms energy: -141.440946 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -43.502 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -448.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128504 (E_RNA) where: Base-Base interactions energy: -306.779 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.139 local terms energy: -141.210646 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -44.542 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -435.561088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.561088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.561088 (E_RNA) where: Base-Base interactions energy: -310.186 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.038 local terms energy: -125.336633 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.421 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -277.505622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.505622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505622 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.308 local terms energy: -117.813316 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -20.907 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -268.158290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.158290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158290 (E_RNA) where: Base-Base interactions energy: -151.796 where: short stacking energy: -86.410 Base-Backbone interact. energy: -0.251 local terms energy: -116.111556 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -27.227 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -141.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.046478 (E_RNA) where: Base-Base interactions energy: -42.737 where: short stacking energy: -36.254 Base-Backbone interact. energy: -0.556 local terms energy: -97.753470 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -5.848 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -146.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.870658 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -47.779 Base-Backbone interact. energy: -0.125 local terms energy: -98.453101 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -3.246 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -156.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.347864 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -53.660 Base-Backbone interact. energy: 0.705 local terms energy: -84.026329 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: 2.684 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -504.277496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.277496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277496 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.259 local terms energy: -161.491431 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -41.256 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -476.630178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.630178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630178 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.471 local terms energy: -148.339162 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.911 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -448.134651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134651 (E_RNA) where: Base-Base interactions energy: -302.155 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.142 local terms energy: -145.837817 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -40.366 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -419.442150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.442150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.442150 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.487 local terms energy: -124.166657 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -35.914 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -408.556486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.556486 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.104 local terms energy: -136.464994 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.094 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -271.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.191183 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.340 local terms energy: -115.100311 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -14.397 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -255.661618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.661618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.661618 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.999 local terms energy: -106.550957 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.579 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -155.889236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.889236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.889236 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -47.332 Base-Backbone interact. energy: -0.471 local terms energy: -87.586891 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -1.648 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -133.920566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.920566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.920566 (E_RNA) where: Base-Base interactions energy: -54.295 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.428 local terms energy: -79.197282 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -4.124 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -148.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.300961 (E_RNA) where: Base-Base interactions energy: -61.996 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.204 local terms energy: -86.101127 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -5.569 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -494.320068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320068 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.048 local terms energy: -147.426049 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -45.896 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -489.794427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.794427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.794427 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.247 local terms energy: -146.170217 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -44.204 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -451.038439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038439 (E_RNA) where: Base-Base interactions energy: -311.007 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.249 local terms energy: -139.782902 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -43.547 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -427.466817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.466817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.466817 (E_RNA) where: Base-Base interactions energy: -284.607 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.533 local terms energy: -142.327468 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -33.488 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -390.120098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.120098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.120098 (E_RNA) where: Base-Base interactions energy: -254.670 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.856 local terms energy: -134.594842 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -277.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516265 (E_RNA) where: Base-Base interactions energy: -159.447 where: short stacking energy: -76.099 Base-Backbone interact. energy: -0.277 local terms energy: -117.792248 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -22.114 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -282.095155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.095155 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -91.851 Base-Backbone interact. energy: 0.959 local terms energy: -114.123640 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -20.842 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -163.243299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.243299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.243299 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.316 local terms energy: -91.832134 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -12.517 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -139.501915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.501915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.501915 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.537 local terms energy: -89.917897 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -4.097 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: 69 Temperature: 1.350000 Total energy: -134.012659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012659 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.201 local terms energy: -76.510314 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -4.301 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -493.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210531 (E_RNA) where: Base-Base interactions energy: -343.603 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.318 local terms energy: -149.289675 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -39.445 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: 70 Temperature: 0.950000 Total energy: -492.849258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.849258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.849258 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.546 local terms energy: -148.019653 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -46.920 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -440.570048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.570048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.570048 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.636 local terms energy: -135.637362 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -38.149 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -448.135006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.135006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.135006 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -135.902 Base-Backbone interact. energy: 0.226 local terms energy: -131.549991 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.342 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -412.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476107 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.578 local terms energy: -139.462381 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -36.189 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -279.312470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.312470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.312470 (E_RNA) where: Base-Base interactions energy: -168.962 where: short stacking energy: -73.257 Base-Backbone interact. energy: -1.041 local terms energy: -109.309610 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -21.556 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -259.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271079 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -75.334 Base-Backbone interact. energy: -1.342 local terms energy: -119.457503 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -14.955 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -149.234858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.234858 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -55.899 Base-Backbone interact. energy: -0.136 local terms energy: -90.882560 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -9.889 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: 70 Temperature: 1.300000 Total energy: -166.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.100820 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.747 local terms energy: -98.402182 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -5.193 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -138.950122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.950122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.950122 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -39.930 Base-Backbone interact. energy: 0.168 local terms energy: -91.161883 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -17.487 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -494.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.142465 (E_RNA) where: Base-Base interactions energy: -335.225 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.155 local terms energy: -158.762945 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -43.412 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -436.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.000678 (E_RNA) where: Base-Base interactions energy: -290.953 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.008 local terms energy: -145.039856 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -42.052 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -490.327417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.327417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327417 (E_RNA) where: Base-Base interactions energy: -336.905 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.171 local terms energy: -153.251402 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.170 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -435.394579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.394579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394579 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.253 local terms energy: -133.279550 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.355 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -422.990123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.990123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.990123 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.395 local terms energy: -132.718972 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -38.307 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -268.677182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.677182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.677182 (E_RNA) where: Base-Base interactions energy: -167.977 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.750 local terms energy: -99.950120 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -13.159 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -233.998422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.998422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.998422 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -67.095 Base-Backbone interact. energy: 0.969 local terms energy: -104.220043 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.201 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -191.354543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.354543 (E_RNA) where: Base-Base interactions energy: -90.303 where: short stacking energy: -51.129 Base-Backbone interact. energy: 0.295 local terms energy: -101.346245 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -4.985 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -183.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.573177 (E_RNA) where: Base-Base interactions energy: -99.417 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.653 local terms energy: -83.503104 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -4.715 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -133.723435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.723435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.723435 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -37.945 Base-Backbone interact. energy: -0.772 local terms energy: -88.439643 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: 0.880 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -487.153220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.153220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.153220 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -148.672 Base-Backbone interact. energy: -1.028 local terms energy: -140.667921 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.170 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -458.150041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.150041 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.125 local terms energy: -150.011914 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.103 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -471.452988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.452988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.452988 (E_RNA) where: Base-Base interactions energy: -321.573 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.123 local terms energy: -149.757145 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.436 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -431.886229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.886229 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -129.929 Base-Backbone interact. energy: 0.135 local terms energy: -135.264414 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -39.407 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -416.737880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.737880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737880 (E_RNA) where: Base-Base interactions energy: -277.748 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.995 local terms energy: -137.995187 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -37.052 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -309.882778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.882778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882778 (E_RNA) where: Base-Base interactions energy: -182.751 where: short stacking energy: -95.818 Base-Backbone interact. energy: -1.084 local terms energy: -126.047381 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -24.689 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -222.578541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.578541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.578541 (E_RNA) where: Base-Base interactions energy: -115.483 where: short stacking energy: -69.096 Base-Backbone interact. energy: 0.017 local terms energy: -107.112735 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -10.559 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: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -234.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.440565 (E_RNA) where: Base-Base interactions energy: -141.835 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.228 local terms energy: -92.377131 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -9.033 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -208.024546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.024546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.024546 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.050 local terms energy: -98.084153 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -14.907 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -136.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.782110 (E_RNA) where: Base-Base interactions energy: -48.622 where: short stacking energy: -43.835 Base-Backbone interact. energy: 2.121 local terms energy: -90.281044 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -0.073 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -497.406194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.406194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.406194 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.106 local terms energy: -146.155704 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.238 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: 73 Temperature: 0.950000 Total energy: -475.747447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.747447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.747447 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.022 local terms energy: -148.840184 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -18.710 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -450.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260312 (E_RNA) where: Base-Base interactions energy: -298.458 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.178 local terms energy: -151.625144 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -40.380 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -438.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495957 (E_RNA) where: Base-Base interactions energy: -286.898 where: short stacking energy: -124.917 Base-Backbone interact. energy: -0.541 local terms energy: -151.056839 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -407.447376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.447376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.447376 (E_RNA) where: Base-Base interactions energy: -280.538 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.101 local terms energy: -126.808706 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -31.383 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -250.896730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.896730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.896730 (E_RNA) where: Base-Base interactions energy: -155.919 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.365 local terms energy: -94.613385 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -12.425 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -271.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.595312 (E_RNA) where: Base-Base interactions energy: -157.099 where: short stacking energy: -81.900 Base-Backbone interact. energy: -2.292 local terms energy: -112.204064 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -19.166 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -241.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556650 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -66.707 Base-Backbone interact. energy: -1.219 local terms energy: -109.826996 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -19.610 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -215.274294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.274294 (E_RNA) where: Base-Base interactions energy: -121.408 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.521 local terms energy: -93.344812 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -10.541 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -155.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.455219 (E_RNA) where: Base-Base interactions energy: -72.096 where: short stacking energy: -51.342 Base-Backbone interact. energy: -1.003 local terms energy: -82.356983 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -4.969 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -491.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.138344 (E_RNA) where: Base-Base interactions energy: -351.068 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.066 local terms energy: -140.004031 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.709 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -477.660195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.660195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660195 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.284 local terms energy: -142.181477 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.455 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -448.262807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.262807 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.230 local terms energy: -148.019987 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -38.417 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -412.726304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.726304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.726304 (E_RNA) where: Base-Base interactions energy: -278.348 where: short stacking energy: -120.245 Base-Backbone interact. energy: 0.721 local terms energy: -135.099663 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -29.965 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -395.563824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.563824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.563824 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.016 local terms energy: -129.707213 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -36.515 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -267.002477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.002477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.002477 (E_RNA) where: Base-Base interactions energy: -158.198 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.388 local terms energy: -108.416312 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -17.741 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -267.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.683369 (E_RNA) where: Base-Base interactions energy: -160.027 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.044 local terms energy: -107.612807 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -15.317 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -255.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815245 (E_RNA) where: Base-Base interactions energy: -147.793 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.258 local terms energy: -107.764038 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -17.336 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -224.327935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.327935 (E_RNA) where: Base-Base interactions energy: -118.969 where: short stacking energy: -74.097 Base-Backbone interact. energy: -0.056 local terms energy: -105.302105 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -12.230 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: 74 Temperature: 1.350000 Total energy: -132.298906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.298906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.298906 (E_RNA) where: Base-Base interactions energy: -58.684 where: short stacking energy: -41.738 Base-Backbone interact. energy: 0.565 local terms energy: -74.180315 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: 5.008 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -495.795279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795279 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.599 local terms energy: -154.803426 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -43.043 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -479.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.859558 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.102 local terms energy: -159.383806 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -40.972 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -456.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091031 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.836 local terms energy: -148.451592 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -42.130 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -420.467611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.467611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.467611 (E_RNA) where: Base-Base interactions energy: -311.039 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.419 local terms energy: -109.009690 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -29.718 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -385.320019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320019 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.294 local terms energy: -123.513633 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -28.827 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: 75 Temperature: 1.150000 Total energy: -293.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.465016 (E_RNA) where: Base-Base interactions energy: -178.970 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.465 local terms energy: -114.029547 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -19.171 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -202.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930247 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -70.909 Base-Backbone interact. energy: -1.047 local terms energy: -98.816612 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -8.188 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -234.665203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.665203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.665203 (E_RNA) where: Base-Base interactions energy: -139.609 where: short stacking energy: -78.325 Base-Backbone interact. energy: 2.793 local terms energy: -97.848361 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -8.114 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -221.434971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.434971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.434971 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -73.350 Base-Backbone interact. energy: -0.254 local terms energy: -90.955404 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -11.005 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -134.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.629502 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -45.053 Base-Backbone interact. energy: -1.535 local terms energy: -82.202138 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -0.950 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -488.831454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.831454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.831454 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -138.405 Base-Backbone interact. energy: -1.199 local terms energy: -157.803071 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.796 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -474.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.039897 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.381 local terms energy: -142.077235 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.551 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -445.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.679830 (E_RNA) where: Base-Base interactions energy: -296.754 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.057 local terms energy: -148.869256 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -45.411 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -394.975697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.975697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.975697 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.383 local terms energy: -122.721430 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -27.991 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -419.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.443279 (E_RNA) where: Base-Base interactions energy: -282.116 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.215 local terms energy: -137.112008 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.148 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -265.710933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.710933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.710933 (E_RNA) where: Base-Base interactions energy: -155.171 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.587 local terms energy: -109.953047 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -18.200 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -259.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.327341 (E_RNA) where: Base-Base interactions energy: -148.500 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.306 local terms energy: -110.521079 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -13.324 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -222.330767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.330767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.330767 (E_RNA) where: Base-Base interactions energy: -128.197 where: short stacking energy: -58.346 Base-Backbone interact. energy: -1.334 local terms energy: -92.800493 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -7.120 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -223.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.136894 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -68.136 Base-Backbone interact. energy: 0.257 local terms energy: -93.724079 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -14.540 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -126.668735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.668735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.668735 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -36.139 Base-Backbone interact. energy: 0.796 local terms energy: -75.115723 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: 1.942 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -495.364842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.364842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364842 (E_RNA) where: Base-Base interactions energy: -340.786 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.040 local terms energy: -154.539601 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.975 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -485.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055278 (E_RNA) where: Base-Base interactions energy: -330.024 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.888 local terms energy: -154.143627 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -47.803 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -416.440482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.440482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.440482 (E_RNA) where: Base-Base interactions energy: -271.626 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.534 local terms energy: -144.280369 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -41.032 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -419.026538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.026538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.026538 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -124.810 Base-Backbone interact. energy: -0.757 local terms energy: -138.551476 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.999 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -419.245612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.245612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.245612 (E_RNA) where: Base-Base interactions energy: -271.152 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.238 local terms energy: -147.856397 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -293.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.228097 (E_RNA) where: Base-Base interactions energy: -179.261 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.793 local terms energy: -113.173584 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -24.814 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -258.551849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.551849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.551849 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.689 local terms energy: -105.159834 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -13.950 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -229.735722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735722 (E_RNA) where: Base-Base interactions energy: -126.848 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.273 local terms energy: -102.614805 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -4.212 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -188.157775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157775 (E_RNA) where: Base-Base interactions energy: -103.766 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.346 local terms energy: -84.045561 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -1.191 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -127.776652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.776652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.776652 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -37.417 Base-Backbone interact. energy: 0.281 local terms energy: -82.325962 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: 2.070 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -496.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.610120 (E_RNA) where: Base-Base interactions energy: -337.803 where: short stacking energy: -139.742 Base-Backbone interact. energy: -1.105 local terms energy: -157.702281 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.726 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -495.140979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.140979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140979 (E_RNA) where: Base-Base interactions energy: -343.276 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.045 local terms energy: -151.820717 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -44.463 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -448.019269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.019269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019269 (E_RNA) where: Base-Base interactions energy: -298.872 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.311 local terms energy: -148.836255 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -42.051 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -412.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554005 (E_RNA) where: Base-Base interactions energy: -273.553 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.252 local terms energy: -138.749574 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -28.084 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -415.765159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.765159 (E_RNA) where: Base-Base interactions energy: -299.021 where: short stacking energy: -120.569 Base-Backbone interact. energy: 5.712 local terms energy: -122.456535 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.130 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -276.480868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480868 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.035 local terms energy: -124.483378 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.992 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -248.440500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.440500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.440500 (E_RNA) where: Base-Base interactions energy: -155.355 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.367 local terms energy: -92.718405 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -8.269 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -221.687237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.687237 (E_RNA) where: Base-Base interactions energy: -131.786 where: short stacking energy: -66.646 Base-Backbone interact. energy: -1.444 local terms energy: -88.457494 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -5.807 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -169.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.997294 (E_RNA) where: Base-Base interactions energy: -74.329 where: short stacking energy: -51.538 Base-Backbone interact. energy: 1.537 local terms energy: -97.205429 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.146 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: 78 Temperature: 1.350000 Total energy: -156.080950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.080950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.080950 (E_RNA) where: Base-Base interactions energy: -65.634 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.871 local terms energy: -89.575968 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -0.620 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -512.467957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467957 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.017 local terms energy: -160.595095 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.262 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -495.566298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.566298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.566298 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.103 local terms energy: -158.735834 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.348 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -417.633970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.633970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.633970 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.140 local terms energy: -134.767818 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -33.283 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -449.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283717 (E_RNA) where: Base-Base interactions energy: -307.278 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.156 local terms energy: -141.849073 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.657 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -415.933251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.933251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.933251 (E_RNA) where: Base-Base interactions energy: -283.046 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.040 local terms energy: -132.847560 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.873 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -263.735700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.735700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.735700 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -73.717 Base-Backbone interact. energy: -1.259 local terms energy: -106.061524 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -12.125 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -253.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.408945 (E_RNA) where: Base-Base interactions energy: -146.469 where: short stacking energy: -70.339 Base-Backbone interact. energy: -0.106 local terms energy: -106.834567 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -20.314 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -147.983247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.983247 (E_RNA) where: Base-Base interactions energy: -64.075 where: short stacking energy: -36.867 Base-Backbone interact. energy: 1.230 local terms energy: -85.138050 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: 3.784 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -191.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.499668 (E_RNA) where: Base-Base interactions energy: -93.996 where: short stacking energy: -66.914 Base-Backbone interact. energy: 1.072 local terms energy: -98.576358 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -15.093 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -142.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.922882 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.686 local terms energy: -103.143270 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.033 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -501.767800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.767800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767800 (E_RNA) where: Base-Base interactions energy: -351.386 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.246 local terms energy: -150.135634 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -42.405 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -495.537529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.537529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537529 (E_RNA) where: Base-Base interactions energy: -341.178 where: short stacking energy: -154.931 Base-Backbone interact. energy: -1.076 local terms energy: -153.283633 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.150 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -461.769868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.769868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769868 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.147 local terms energy: -136.012362 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -37.400 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -415.332749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.332749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.332749 (E_RNA) where: Base-Base interactions energy: -283.014 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.121 local terms energy: -132.198553 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -34.187 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -416.853244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.853244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.853244 (E_RNA) where: Base-Base interactions energy: -267.938 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.738 local terms energy: -148.176388 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -37.123 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -258.989777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989777 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.726 local terms energy: -121.254778 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -16.085 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -235.890084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.890084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890084 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -68.489 Base-Backbone interact. energy: -1.269 local terms energy: -102.867649 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -9.393 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -155.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900915 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.265 local terms energy: -85.941751 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 0.935 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -208.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.406446 (E_RNA) where: Base-Base interactions energy: -110.511 where: short stacking energy: -56.717 Base-Backbone interact. energy: 0.620 local terms energy: -98.515601 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -11.075 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -117.499886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499886 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -30.347 Base-Backbone interact. energy: 0.190 local terms energy: -76.289499 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 3.922 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -503.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291731 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.511 local terms energy: -156.890017 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -44.661 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -464.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.006952 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.551 local terms energy: -137.068528 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -38.081 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -493.444056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444056 (E_RNA) where: Base-Base interactions energy: -341.528 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.101 local terms energy: -151.815161 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -42.618 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -429.217622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.217622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.217622 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.181 local terms energy: -137.625314 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -40.831 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -394.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169730 (E_RNA) where: Base-Base interactions energy: -248.477 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.244 local terms energy: -145.448730 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -32.146 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -261.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.332139 (E_RNA) where: Base-Base interactions energy: -155.140 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.165 local terms energy: -106.027323 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.576 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -258.489337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.489337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.489337 (E_RNA) where: Base-Base interactions energy: -154.678 where: short stacking energy: -77.727 Base-Backbone interact. energy: 0.792 local terms energy: -104.603941 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -10.948 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -221.723476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.723476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.723476 (E_RNA) where: Base-Base interactions energy: -113.929 where: short stacking energy: -60.244 Base-Backbone interact. energy: 1.092 local terms energy: -108.886532 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -11.196 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -169.555075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.555075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.555075 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.084 local terms energy: -98.181294 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -11.914 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: 81 Temperature: 1.350000 Total energy: -138.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313312 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -33.134 Base-Backbone interact. energy: -1.174 local terms energy: -81.391564 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 0.103 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -504.401432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.401432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401432 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.272 local terms energy: -158.070722 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -44.673 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -470.080292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.080292 (E_RNA) where: Base-Base interactions energy: -324.671 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.693 local terms energy: -144.715951 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.353 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -469.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102264 (E_RNA) where: Base-Base interactions energy: -327.056 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.179 local terms energy: -141.867084 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -38.681 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -395.431770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.431770 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.616 local terms energy: -135.241049 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.592 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -420.085138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.085138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.085138 (E_RNA) where: Base-Base interactions energy: -288.203 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.147 local terms energy: -131.735776 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -36.359 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -257.253135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.253135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.253135 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.542 local terms energy: -109.482937 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -15.522 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -223.373268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.373268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.373268 (E_RNA) where: Base-Base interactions energy: -115.735 where: short stacking energy: -60.253 Base-Backbone interact. energy: -0.122 local terms energy: -107.516167 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -13.419 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: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -242.889854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.889854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.889854 (E_RNA) where: Base-Base interactions energy: -149.042 where: short stacking energy: -70.148 Base-Backbone interact. energy: -1.449 local terms energy: -92.398923 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -10.586 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: 82 Temperature: 1.300000 Total energy: -148.888939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888939 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -48.962 Base-Backbone interact. energy: 1.447 local terms energy: -99.472708 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -2.704 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -139.156761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.156761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.156761 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -41.568 Base-Backbone interact. energy: 0.437 local terms energy: -90.424202 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.727 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -489.799482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.799482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799482 (E_RNA) where: Base-Base interactions energy: -348.889 where: short stacking energy: -147.051 Base-Backbone interact. energy: 1.297 local terms energy: -142.207244 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -40.871 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -485.008164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.008164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008164 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.240 local terms energy: -152.148756 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -43.384 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -467.426970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.426970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.426970 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -143.482 Base-Backbone interact. energy: -0.267 local terms energy: -144.831203 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.579 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -418.425092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.425092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.425092 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -119.307 Base-Backbone interact. energy: 0.100 local terms energy: -145.501449 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -40.574 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: 83 Temperature: 1.100000 Total energy: -386.378454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378454 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.102 local terms energy: -126.007789 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -34.375 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -256.354009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.354009 (E_RNA) where: Base-Base interactions energy: -157.981 where: short stacking energy: -73.280 Base-Backbone interact. energy: -1.406 local terms energy: -96.966852 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -10.493 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -226.002219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.002219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.002219 (E_RNA) where: Base-Base interactions energy: -130.082 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.718 local terms energy: -95.202578 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -16.817 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -242.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.963050 (E_RNA) where: Base-Base interactions energy: -134.804 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.545 local terms energy: -107.614321 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -16.885 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -143.731275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.731275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.731275 (E_RNA) where: Base-Base interactions energy: -58.690 where: short stacking energy: -38.968 Base-Backbone interact. energy: 3.486 local terms energy: -88.526708 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -2.921 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -145.227156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.227156 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -38.657 Base-Backbone interact. energy: 0.386 local terms energy: -89.624054 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: 0.054 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: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -500.282423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282423 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -145.995 Base-Backbone interact. energy: -1.456 local terms energy: -144.881804 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.108 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -487.484408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484408 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.897 local terms energy: -156.486293 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.846 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -463.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.714083 (E_RNA) where: Base-Base interactions energy: -326.064 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.218 local terms energy: -137.432247 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.028 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -407.966274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.966274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.966274 (E_RNA) where: Base-Base interactions energy: -271.946 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.150 local terms energy: -135.870191 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -30.650 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -393.386124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.386124 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.043 local terms energy: -134.815589 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -34.757 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -286.054985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.054985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.054985 (E_RNA) where: Base-Base interactions energy: -178.717 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.747 local terms energy: -106.591107 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -19.408 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -256.194137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.194137 (E_RNA) where: Base-Base interactions energy: -144.033 where: short stacking energy: -87.779 Base-Backbone interact. energy: -0.638 local terms energy: -111.523389 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -21.012 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -213.099093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.099093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.099093 (E_RNA) where: Base-Base interactions energy: -115.485 where: short stacking energy: -53.157 Base-Backbone interact. energy: -1.381 local terms energy: -96.233058 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -9.562 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -140.506444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.506444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.506444 (E_RNA) where: Base-Base interactions energy: -54.138 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.229 local terms energy: -86.138728 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -1.649 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -138.599279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.599279 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -51.331 Base-Backbone interact. energy: -1.281 local terms energy: -77.951416 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: 0.267 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -497.539051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.539051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.539051 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.735 local terms energy: -156.413703 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -43.253 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -490.870639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.870639 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.402 local terms energy: -155.793675 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -44.488 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -465.277689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.277689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.277689 (E_RNA) where: Base-Base interactions energy: -317.951 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.467 local terms energy: -146.859278 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -37.438 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -404.033000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.033000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.033000 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.459 local terms energy: -134.199922 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.017 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -397.499673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.499673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.499673 (E_RNA) where: Base-Base interactions energy: -260.456 where: short stacking energy: -121.288 Base-Backbone interact. energy: 0.426 local terms energy: -137.469852 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -254.339258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339258 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.672 local terms energy: -111.480050 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -21.869 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -287.695059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.695059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.695059 (E_RNA) where: Base-Base interactions energy: -167.367 where: short stacking energy: -85.999 Base-Backbone interact. energy: 0.075 local terms energy: -120.403014 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -24.530 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -204.221368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.221368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.221368 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.401 local terms energy: -91.968511 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -7.545 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -145.242587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.242587 (E_RNA) where: Base-Base interactions energy: -55.985 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.284 local terms energy: -88.973949 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.202 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -141.427585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.427585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.427585 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.481 local terms energy: -91.998628 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -4.141 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -502.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678719 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.846 local terms energy: -152.817110 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -38.906 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -474.429608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.429608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429608 (E_RNA) where: Base-Base interactions energy: -328.577 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.657 local terms energy: -145.194995 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -39.982 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -468.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.141697 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.030 local terms energy: -145.826268 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.048 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -402.059167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.059167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.059167 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.757 local terms energy: -131.463325 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -32.111 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -391.989814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.989814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989814 (E_RNA) where: Base-Base interactions energy: -260.678 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.226 local terms energy: -131.086416 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.014 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -299.056477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.056477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056477 (E_RNA) where: Base-Base interactions energy: -177.556 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.502 local terms energy: -120.998405 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -14.057 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -244.830477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.830477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.830477 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -84.961 Base-Backbone interact. energy: 0.321 local terms energy: -103.558433 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.352 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: 86 Temperature: 1.250000 Total energy: -220.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.275851 (E_RNA) where: Base-Base interactions energy: -108.221 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.292 local terms energy: -111.762817 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -14.339 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -134.758378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.758378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.758378 (E_RNA) where: Base-Base interactions energy: -48.738 where: short stacking energy: -34.682 Base-Backbone interact. energy: -2.395 local terms energy: -83.625181 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: 2.066 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -144.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.525317 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.006 local terms energy: -77.191641 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -4.441 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: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -508.502744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502744 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -147.848 Base-Backbone interact. energy: -1.735 local terms energy: -156.166667 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -39.847 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -476.691883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691883 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.596 local terms energy: -144.721056 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.675 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -483.000728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000728 (E_RNA) where: Base-Base interactions energy: -331.335 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.159 local terms energy: -151.506202 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -45.007 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -417.300225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.300225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.300225 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -130.098 Base-Backbone interact. energy: 1.814 local terms energy: -145.124087 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.949 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -388.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.535844 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -116.805 Base-Backbone interact. energy: 0.980 local terms energy: -117.770305 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -28.690 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -274.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.798181 (E_RNA) where: Base-Base interactions energy: -165.884 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.012 local terms energy: -108.902839 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -20.853 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -277.226719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.226719 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -90.628 Base-Backbone interact. energy: 1.781 local terms energy: -128.395577 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.052 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -196.569432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.569432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.569432 (E_RNA) where: Base-Base interactions energy: -91.727 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.214 local terms energy: -104.628669 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -12.774 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -139.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.361267 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.500 local terms energy: -93.167016 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -5.142 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -118.044039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.044039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.044039 (E_RNA) where: Base-Base interactions energy: -30.957 where: short stacking energy: -22.756 Base-Backbone interact. energy: -0.974 local terms energy: -86.113392 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 6.416 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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -502.048893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.048893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048893 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.326 local terms energy: -152.258105 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.799 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -474.275593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275593 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.501 local terms energy: -144.324610 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.299 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -483.892692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892692 (E_RNA) where: Base-Base interactions energy: -336.525 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.656 local terms energy: -146.712243 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -41.117 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -415.098319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.098319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.098319 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.440 local terms energy: -134.529760 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -31.180 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -403.451920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.451920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.451920 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.275 local terms energy: -130.779404 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.063 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -272.591097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.591097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.591097 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.399 local terms energy: -106.595587 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -26.438 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: 88 Temperature: 1.200000 Total energy: -214.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476637 (E_RNA) where: Base-Base interactions energy: -109.037 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.261 local terms energy: -105.178225 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -7.212 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -266.200454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.200454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.200454 (E_RNA) where: Base-Base interactions energy: -154.711 where: short stacking energy: -92.418 Base-Backbone interact. energy: 1.802 local terms energy: -113.292044 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -23.031 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -148.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319455 (E_RNA) where: Base-Base interactions energy: -63.638 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.811 local terms energy: -83.870424 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -3.228 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -136.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.384409 (E_RNA) where: Base-Base interactions energy: -44.970 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.498 local terms energy: -90.916245 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: 1.196 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -498.708568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.708568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.708568 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.418 local terms energy: -157.007350 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.533 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -498.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405066 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.119 local terms energy: -145.967917 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -40.126 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -467.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.503671 (E_RNA) where: Base-Base interactions energy: -320.168 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.529 local terms energy: -146.806743 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -38.943 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -405.186703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186703 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.265 local terms energy: -133.751287 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -28.184 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -410.240928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.240928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.240928 (E_RNA) where: Base-Base interactions energy: -271.062 where: short stacking energy: -122.236 Base-Backbone interact. energy: 0.258 local terms energy: -139.436952 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -35.241 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -282.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451590 (E_RNA) where: Base-Base interactions energy: -167.681 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.574 local terms energy: -114.196749 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.611 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -206.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987762 (E_RNA) where: Base-Base interactions energy: -103.768 where: short stacking energy: -63.233 Base-Backbone interact. energy: -0.387 local terms energy: -102.832472 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -11.122 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -232.653334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.653334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653334 (E_RNA) where: Base-Base interactions energy: -119.152 where: short stacking energy: -55.777 Base-Backbone interact. energy: -1.709 local terms energy: -111.793011 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -6.099 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -149.786649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.786649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.786649 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -39.513 Base-Backbone interact. energy: -1.728 local terms energy: -58.346982 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 6.817 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -141.418773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.418773 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.648 local terms energy: -85.261810 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.706 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -496.924424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924424 (E_RNA) where: Base-Base interactions energy: -341.422 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.077 local terms energy: -155.425654 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.734 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -492.421045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421045 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.100 local terms energy: -150.022328 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.079 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -459.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775582 (E_RNA) where: Base-Base interactions energy: -310.163 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.261 local terms energy: -149.351942 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -41.127 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -417.635865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.635865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.635865 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.627 local terms energy: -138.455081 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.536 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -403.521223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.521223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.521223 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.245 local terms energy: -131.005601 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.541 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -261.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456385 (E_RNA) where: Base-Base interactions energy: -164.384 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.260 local terms energy: -96.811979 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -13.637 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -277.581477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.581477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.581477 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.501 local terms energy: -110.389068 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -11.968 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -206.306348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.306348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.306348 (E_RNA) where: Base-Base interactions energy: -112.676 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.350 local terms energy: -93.280038 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -11.642 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -164.701317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.701317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.701317 (E_RNA) where: Base-Base interactions energy: -74.924 where: short stacking energy: -50.696 Base-Backbone interact. energy: 0.374 local terms energy: -90.152046 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -6.726 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.833074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.833074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.833074 (E_RNA) where: Base-Base interactions energy: -45.212 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.693 local terms energy: -83.928700 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -2.385 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -501.039553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039553 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.456 local terms energy: -156.462209 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -43.394 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -487.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.456806 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.164 local terms energy: -152.398261 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -37.165 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -453.348157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.348157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.348157 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.075 local terms energy: -140.158384 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.323 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: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -449.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251026 (E_RNA) where: Base-Base interactions energy: -300.660 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.589 local terms energy: -148.002434 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.232 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -408.901311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.901311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.901311 (E_RNA) where: Base-Base interactions energy: -269.281 where: short stacking energy: -115.996 Base-Backbone interact. energy: 1.469 local terms energy: -141.089076 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.110 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -280.809131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.809131 (E_RNA) where: Base-Base interactions energy: -169.720 where: short stacking energy: -91.282 Base-Backbone interact. energy: -0.470 local terms energy: -110.619129 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -16.202 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -249.067972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.067972 (E_RNA) where: Base-Base interactions energy: -133.093 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.670 local terms energy: -115.304639 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -14.988 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -182.020841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.020841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.020841 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.166 local terms energy: -109.053358 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -10.210 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: 91 Temperature: 1.300000 Total energy: -195.971364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.971364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.971364 (E_RNA) where: Base-Base interactions energy: -107.866 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.713 local terms energy: -87.391460 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 0.257 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -132.303612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.303612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.303612 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -18.522 Base-Backbone interact. energy: -1.132 local terms energy: -93.014662 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -3.690 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -495.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.913727 (E_RNA) where: Base-Base interactions energy: -343.597 where: short stacking energy: -147.658 Base-Backbone interact. energy: -1.173 local terms energy: -151.144213 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.514 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -495.118718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118718 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.792 local terms energy: -154.414898 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.434 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -440.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.008231 (E_RNA) where: Base-Base interactions energy: -290.246 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.154 local terms energy: -149.607900 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -39.938 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -446.603751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.603751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.603751 (E_RNA) where: Base-Base interactions energy: -315.760 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.095 local terms energy: -130.749047 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -35.449 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -373.026069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026069 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -107.279 Base-Backbone interact. energy: -1.273 local terms energy: -119.463665 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -23.395 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -292.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018776 (E_RNA) where: Base-Base interactions energy: -165.169 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.628 local terms energy: -126.222249 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -24.864 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -229.744458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.744458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.744458 (E_RNA) where: Base-Base interactions energy: -127.595 where: short stacking energy: -73.882 Base-Backbone interact. energy: 2.646 local terms energy: -104.795177 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -14.395 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -150.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.934593 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -37.571 Base-Backbone interact. energy: -0.439 local terms energy: -95.544017 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: 0.563 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -193.096472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.096472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.096472 (E_RNA) where: Base-Base interactions energy: -98.978 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.307 local terms energy: -93.810689 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -12.073 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -142.925541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925541 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.397 local terms energy: -83.981439 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -11.155 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -487.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130649 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.039 local terms energy: -156.600781 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -42.382 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -488.734360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734360 (E_RNA) where: Base-Base interactions energy: -331.086 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.108 local terms energy: -157.540444 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.495 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -437.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576931 (E_RNA) where: Base-Base interactions energy: -287.876 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.019 local terms energy: -149.682048 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.625 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -443.433841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.433841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.433841 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.073 local terms energy: -137.949475 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -32.766 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -403.873828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.873828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.873828 (E_RNA) where: Base-Base interactions energy: -278.877 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.192 local terms energy: -124.805161 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -27.441 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -290.356886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356886 (E_RNA) where: Base-Base interactions energy: -184.136 where: short stacking energy: -87.332 Base-Backbone interact. energy: -1.035 local terms energy: -105.186525 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -20.164 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -232.663350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.663350 (E_RNA) where: Base-Base interactions energy: -134.786 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.805 local terms energy: -97.072547 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -15.548 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -193.880173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.880173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.880173 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -54.204 Base-Backbone interact. energy: 2.208 local terms energy: -102.075512 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -0.391 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -152.384555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.384555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.384555 (E_RNA) where: Base-Base interactions energy: -54.621 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.799 local terms energy: -96.963861 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -5.277 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.357024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357024 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -39.068 Base-Backbone interact. energy: 1.922 local terms energy: -83.499421 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 3.541 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -497.251778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.251778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.251778 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -144.235 Base-Backbone interact. energy: 0.078 local terms energy: -156.366914 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.171 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -481.228251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.228251 (E_RNA) where: Base-Base interactions energy: -338.982 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.551 local terms energy: -141.695162 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -40.156 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -457.700236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.700236 (E_RNA) where: Base-Base interactions energy: -313.161 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.941 local terms energy: -143.597705 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.897 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -423.998874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.998874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.998874 (E_RNA) where: Base-Base interactions energy: -283.151 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.892 local terms energy: -139.955287 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -35.400 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -323.309767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309767 (E_RNA) where: Base-Base interactions energy: -199.945 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.986 local terms energy: -122.378930 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -23.350 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -391.501962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.501962 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.656 local terms energy: -134.158658 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -37.601 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -234.056519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.056519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.056519 (E_RNA) where: Base-Base interactions energy: -127.307 where: short stacking energy: -77.324 Base-Backbone interact. energy: 0.281 local terms energy: -107.030660 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -13.237 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -201.505855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.505855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.505855 (E_RNA) where: Base-Base interactions energy: -121.901 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.517 local terms energy: -79.088051 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -5.776 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -139.871349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.871349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.871349 (E_RNA) where: Base-Base interactions energy: -48.414 where: short stacking energy: -40.497 Base-Backbone interact. energy: 0.342 local terms energy: -91.800186 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -2.577 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -126.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.546451 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.657 local terms energy: -89.053586 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -6.193 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -502.089279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.089279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.089279 (E_RNA) where: Base-Base interactions energy: -341.541 where: short stacking energy: -160.465 Base-Backbone interact. energy: 0.425 local terms energy: -160.973058 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.638 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -490.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542762 (E_RNA) where: Base-Base interactions energy: -345.620 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.136 local terms energy: -144.786549 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -35.524 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -459.189013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.189013 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.713 local terms energy: -139.722737 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -40.784 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -440.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808085 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.925 local terms energy: -128.044587 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -35.389 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: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -344.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.549980 (E_RNA) where: Base-Base interactions energy: -232.806 where: short stacking energy: -96.747 Base-Backbone interact. energy: -1.906 local terms energy: -109.838606 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -21.366 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -376.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.657272 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.704 local terms energy: -121.713343 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -28.791 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -238.075806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.075806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.075806 (E_RNA) where: Base-Base interactions energy: -145.574 where: short stacking energy: -75.698 Base-Backbone interact. energy: 2.205 local terms energy: -94.706446 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -215.655249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.655249 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.780 local terms energy: -100.389330 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -8.498 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -172.807597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.807597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.807597 (E_RNA) where: Base-Base interactions energy: -81.767 where: short stacking energy: -46.093 Base-Backbone interact. energy: 0.403 local terms energy: -91.443215 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -6.657 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -121.718045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.718045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.718045 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.431 local terms energy: -79.814755 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 0.464 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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -497.021344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.021344 (E_RNA) where: Base-Base interactions energy: -360.415 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.069 local terms energy: -136.537962 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -36.157 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -488.887182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.887182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.887182 (E_RNA) where: Base-Base interactions energy: -334.059 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.185 local terms energy: -154.643898 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.362 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -449.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.217090 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.269 local terms energy: -136.445656 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -42.454 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -456.132521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132521 (E_RNA) where: Base-Base interactions energy: -316.695 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.687 local terms energy: -138.751062 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.221 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -405.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.889617 (E_RNA) where: Base-Base interactions energy: -284.476 where: short stacking energy: -128.493 Base-Backbone interact. energy: -1.051 local terms energy: -120.362420 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -36.254 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -383.790946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790946 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -108.503 Base-Backbone interact. energy: 1.381 local terms energy: -134.273063 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -34.337 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: 96 Temperature: 1.200000 Total energy: -241.339398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339398 (E_RNA) where: Base-Base interactions energy: -144.588 where: short stacking energy: -71.889 Base-Backbone interact. energy: 0.923 local terms energy: -97.674596 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -14.397 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -229.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.457592 (E_RNA) where: Base-Base interactions energy: -123.557 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.406 local terms energy: -105.495531 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.302 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -138.689321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.689321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.689321 (E_RNA) where: Base-Base interactions energy: -45.918 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.423 local terms energy: -92.347736 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -2.622 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.815096 (E_RNA) where: Base-Base interactions energy: -110.171 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.444 local terms energy: -91.199423 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -10.015 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -494.806118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.806118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806118 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.174 local terms energy: -145.501104 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -36.809 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -486.073688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.073688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.073688 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.228 local terms energy: -154.683693 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -42.138 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -456.881120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.881120 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -134.846 Base-Backbone interact. energy: 1.276 local terms energy: -153.111739 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -42.440 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -454.291013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.291013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.291013 (E_RNA) where: Base-Base interactions energy: -327.749 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.515 local terms energy: -126.026296 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -11.106 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: 97 Temperature: 1.100000 Total energy: -382.564483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.564483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.564483 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.110 local terms energy: -126.439508 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.364 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -376.066281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.066281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.066281 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -103.722 Base-Backbone interact. energy: 1.020 local terms energy: -123.910646 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -25.403 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -245.290229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.290229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.290229 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.192 local terms energy: -105.062022 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -19.667 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -234.070430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.070430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.070430 (E_RNA) where: Base-Base interactions energy: -129.846 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.084 local terms energy: -104.140547 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -19.502 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -148.778406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.778406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.778406 (E_RNA) where: Base-Base interactions energy: -69.777 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.071 local terms energy: -78.930665 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 1.128 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -212.314783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.314783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.314783 (E_RNA) where: Base-Base interactions energy: -120.471 where: short stacking energy: -55.359 Base-Backbone interact. energy: 1.217 local terms energy: -93.060839 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -6.600 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -492.844630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.844630 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.638 local terms energy: -154.812998 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.069 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -488.082793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.082793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.082793 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.078 local terms energy: -147.272526 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.797 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -456.549672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.549672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.549672 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.253 local terms energy: -149.848164 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.614 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -451.203080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203080 (E_RNA) where: Base-Base interactions energy: -312.317 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.064 local terms energy: -138.821627 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -38.169 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -381.766986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.766986 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.282 local terms energy: -128.224915 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -31.894 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -362.973695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.973695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.973695 (E_RNA) where: Base-Base interactions energy: -250.452 where: short stacking energy: -111.364 Base-Backbone interact. energy: 2.073 local terms energy: -114.595288 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -32.216 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -251.646551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646551 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.675 local terms energy: -110.357094 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -13.846 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -204.094186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.094186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.094186 (E_RNA) where: Base-Base interactions energy: -105.339 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.312 local terms energy: -98.443096 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -10.930 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -185.810037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.810037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810037 (E_RNA) where: Base-Base interactions energy: -89.016 where: short stacking energy: -51.204 Base-Backbone interact. energy: -1.218 local terms energy: -95.576336 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -3.823 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: 98 Temperature: 1.350000 Total energy: -142.963965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.963965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.963965 (E_RNA) where: Base-Base interactions energy: -49.787 where: short stacking energy: -41.807 Base-Backbone interact. energy: 0.702 local terms energy: -93.878616 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: 2.869 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -503.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126120 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.037 local terms energy: -162.347402 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.374 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -485.537519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.537519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.537519 (E_RNA) where: Base-Base interactions energy: -341.183 where: short stacking energy: -132.196 Base-Backbone interact. energy: 0.059 local terms energy: -144.413392 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.873 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: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -460.468238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.468238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.468238 (E_RNA) where: Base-Base interactions energy: -312.103 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.450 local terms energy: -147.915392 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -41.017 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -467.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.181186 (E_RNA) where: Base-Base interactions energy: -324.790 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.096 local terms energy: -142.295553 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -41.558 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -391.430307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.430307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.430307 (E_RNA) where: Base-Base interactions energy: -269.904 where: short stacking energy: -119.678 Base-Backbone interact. energy: -1.915 local terms energy: -119.611688 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -29.142 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -314.949144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.949144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.949144 (E_RNA) where: Base-Base interactions energy: -201.635 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.567 local terms energy: -112.747219 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -21.637 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -257.713570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.713570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.713570 (E_RNA) where: Base-Base interactions energy: -149.504 where: short stacking energy: -82.225 Base-Backbone interact. energy: 0.493 local terms energy: -108.702673 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -18.479 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -234.218899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.218899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.218899 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -81.761 Base-Backbone interact. energy: 0.202 local terms energy: -96.877012 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -12.757 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -158.320986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.320986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.320986 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.445 local terms energy: -109.296710 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -17.157 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -141.439499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.439499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.439499 (E_RNA) where: Base-Base interactions energy: -58.352 where: short stacking energy: -50.438 Base-Backbone interact. energy: 0.549 local terms energy: -83.636507 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -4.071 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -500.183541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.183541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183541 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.121 local terms energy: -144.808994 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -36.073 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -500.159845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159845 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.212 local terms energy: -158.310431 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.910 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -482.557565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557565 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -152.745 Base-Backbone interact. energy: 0.521 local terms energy: -156.588872 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -46.940 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -448.717232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.717232 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.714 local terms energy: -141.386415 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -40.725 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -330.470980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.470980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.470980 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -100.241 Base-Backbone interact. energy: -1.837 local terms energy: -113.817153 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -22.161 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -389.089289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089289 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.577 local terms energy: -131.522726 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -26.041 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -278.157934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.157934 (E_RNA) where: Base-Base interactions energy: -160.670 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.073 local terms energy: -117.414196 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -21.862 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -205.624068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.624068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.624068 (E_RNA) where: Base-Base interactions energy: -115.458 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.917 local terms energy: -89.248293 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -2.338 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -138.750740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.750740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.750740 (E_RNA) where: Base-Base interactions energy: -56.212 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.063 local terms energy: -82.476223 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 2.164 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -135.803847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.803847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.803847 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -44.789 Base-Backbone interact. energy: 0.856 local terms energy: -84.643124 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -0.385 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: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -489.235412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.235412 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.835 local terms energy: -144.335759 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.700 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -494.676683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.676683 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.026 local terms energy: -151.641680 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.964 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -489.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400297 (E_RNA) where: Base-Base interactions energy: -325.872 where: short stacking energy: -144.363 Base-Backbone interact. energy: -2.243 local terms energy: -161.285831 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.383 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -452.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.854630 (E_RNA) where: Base-Base interactions energy: -303.591 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.541 local terms energy: -148.722701 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.359 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -330.916138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916138 (E_RNA) where: Base-Base interactions energy: -209.868 where: short stacking energy: -102.560 Base-Backbone interact. energy: 4.765 local terms energy: -125.813037 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -20.444 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: 101 Temperature: 1.150000 Total energy: -378.986591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986591 (E_RNA) where: Base-Base interactions energy: -257.599 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.193 local terms energy: -121.194741 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.857 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -260.151493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.151493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.151493 (E_RNA) where: Base-Base interactions energy: -136.997 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.329 local terms energy: -122.825550 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -20.188 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -157.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.402745 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.113 local terms energy: -89.736165 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -4.563 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -188.656145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.656145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.656145 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -45.057 Base-Backbone interact. energy: 0.828 local terms energy: -104.153751 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -3.540 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -186.431489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.431489 (E_RNA) where: Base-Base interactions energy: -105.268 where: short stacking energy: -53.389 Base-Backbone interact. energy: -0.548 local terms energy: -80.615862 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -1.674 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -502.145333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.145333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145333 (E_RNA) where: Base-Base interactions energy: -343.041 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.335 local terms energy: -158.769511 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -46.249 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -491.239466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239466 (E_RNA) where: Base-Base interactions energy: -343.109 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.177 local terms energy: -147.953505 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -39.986 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -476.196135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196135 (E_RNA) where: Base-Base interactions energy: -335.452 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.889 local terms energy: -139.854768 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -41.478 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -441.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400785 (E_RNA) where: Base-Base interactions energy: -301.363 where: short stacking energy: -137.951 Base-Backbone interact. energy: -1.681 local terms energy: -138.356563 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -43.178 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -394.503222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.503222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.503222 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -117.654 Base-Backbone interact. energy: -1.388 local terms energy: -127.139047 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -31.725 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -315.064945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.064945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.064945 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.511 local terms energy: -123.012266 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -23.205 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -266.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364392 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.237 local terms energy: -103.410143 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -12.090 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -187.550884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.550884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.550884 (E_RNA) where: Base-Base interactions energy: -96.680 where: short stacking energy: -58.398 Base-Backbone interact. energy: 0.196 local terms energy: -91.066650 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -2.365 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -220.172733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.172733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.172733 (E_RNA) where: Base-Base interactions energy: -121.362 where: short stacking energy: -77.416 Base-Backbone interact. energy: 1.710 local terms energy: -100.519949 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -19.358 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -133.121203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.121203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.121203 (E_RNA) where: Base-Base interactions energy: -40.262 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.394 local terms energy: -92.465727 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -8.443 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -487.629848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629848 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.038 local terms energy: -155.120708 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.692 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -482.863654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863654 (E_RNA) where: Base-Base interactions energy: -343.990 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.674 local terms energy: -138.199824 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -34.769 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -461.732879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.732879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.732879 (E_RNA) where: Base-Base interactions energy: -326.852 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.276 local terms energy: -134.604514 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -43.607 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -418.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.729794 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.236 local terms energy: -142.396552 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.433 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -418.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.746902 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.756 local terms energy: -142.101695 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -36.088 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -270.871313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.871313 (E_RNA) where: Base-Base interactions energy: -157.482 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.076 local terms energy: -113.313421 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -21.215 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -249.241403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241403 (E_RNA) where: Base-Base interactions energy: -144.199 where: short stacking energy: -78.578 Base-Backbone interact. energy: 0.582 local terms energy: -105.623565 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -19.004 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -276.794783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.794783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.794783 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -94.242 Base-Backbone interact. energy: -2.034 local terms energy: -108.395403 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -20.226 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -211.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845538 (E_RNA) where: Base-Base interactions energy: -109.313 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.390 local terms energy: -102.142594 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -9.358 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -132.308680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.308680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.308680 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.113 local terms energy: -68.082194 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -0.615 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -508.279765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279765 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -149.442 Base-Backbone interact. energy: -1.105 local terms energy: -170.094596 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.206 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -498.376783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.376783 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.255 local terms energy: -150.063325 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -37.142 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -475.350776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.350776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.350776 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.919 local terms energy: -137.732427 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -41.010 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -398.115710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.115710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115710 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.604 local terms energy: -140.607159 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -32.619 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: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -418.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.874291 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -113.469 Base-Backbone interact. energy: -1.257 local terms energy: -130.619803 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -32.084 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -264.570368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570368 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.379 local terms energy: -104.156841 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -14.458 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -253.959949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.959949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.959949 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.546 local terms energy: -111.321524 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -17.889 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -229.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.628453 (E_RNA) where: Base-Base interactions energy: -141.220 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.349 local terms energy: -88.060026 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -8.427 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -224.270270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270270 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.531 local terms energy: -103.311762 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -11.486 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.740799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.740799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.740799 (E_RNA) where: Base-Base interactions energy: -67.560 where: short stacking energy: -50.232 Base-Backbone interact. energy: 0.413 local terms energy: -68.593475 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: 5.989 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -497.932769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932769 (E_RNA) where: Base-Base interactions energy: -339.043 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.267 local terms energy: -158.623134 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.447 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: 105 Temperature: 0.950000 Total energy: -480.629368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629368 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.032 local terms energy: -154.022489 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -42.705 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -480.066576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.066576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066576 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.145 local terms energy: -141.112303 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -39.591 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -411.523230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523230 (E_RNA) where: Base-Base interactions energy: -276.925 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.123 local terms energy: -134.475832 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.228 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -414.020880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.020880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.020880 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.863 local terms energy: -130.014711 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -35.067 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -268.904259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.904259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.904259 (E_RNA) where: Base-Base interactions energy: -147.571 where: short stacking energy: -88.612 Base-Backbone interact. energy: 0.155 local terms energy: -121.488438 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -24.590 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -235.967170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.967170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967170 (E_RNA) where: Base-Base interactions energy: -131.763 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.183 local terms energy: -104.020888 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -10.563 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -244.654605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.654605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.654605 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.279 local terms energy: -104.526995 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -18.013 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -213.391566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.391566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.391566 (E_RNA) where: Base-Base interactions energy: -119.752 where: short stacking energy: -68.787 Base-Backbone interact. energy: 0.146 local terms energy: -93.785566 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -12.342 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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -136.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.610667 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -50.185 Base-Backbone interact. energy: -0.671 local terms energy: -78.965319 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: 1.971 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -499.142001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.142001 (E_RNA) where: Base-Base interactions energy: -345.048 where: short stacking energy: -140.436 Base-Backbone interact. energy: 0.263 local terms energy: -154.357692 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -482.452455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452455 (E_RNA) where: Base-Base interactions energy: -328.345 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.025 local terms energy: -154.082704 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -43.061 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -487.334656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334656 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.110 local terms energy: -137.553353 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.514 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -429.128224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.128224 (E_RNA) where: Base-Base interactions energy: -289.886 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.015 local terms energy: -139.227089 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -33.366 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -418.817301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.817301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.817301 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -124.220 Base-Backbone interact. energy: -1.572 local terms energy: -137.624542 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.545 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -301.648994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.648994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.648994 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.981 local terms energy: -106.070960 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -17.663 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: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -247.720848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.720848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.720848 (E_RNA) where: Base-Base interactions energy: -132.654 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.401 local terms energy: -114.664914 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -17.486 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -244.978754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.978754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.978754 (E_RNA) where: Base-Base interactions energy: -146.675 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.086 local terms energy: -98.217637 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -13.412 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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -215.371334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.371334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.371334 (E_RNA) where: Base-Base interactions energy: -131.108 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.944 local terms energy: -83.319043 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -6.513 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -139.630145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.630145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.630145 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -39.935 Base-Backbone interact. energy: 1.626 local terms energy: -83.060133 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 3.077 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -499.778388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.778388 (E_RNA) where: Base-Base interactions energy: -339.894 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.525 local terms energy: -159.359455 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -44.597 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -499.115165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115165 (E_RNA) where: Base-Base interactions energy: -349.939 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.158 local terms energy: -149.018308 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -35.586 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: 107 Temperature: 1.000000 Total energy: -476.919950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.919950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.919950 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.039 local terms energy: -145.136324 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -42.574 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -423.878077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.878077 (E_RNA) where: Base-Base interactions energy: -286.191 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.182 local terms energy: -137.505448 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.054 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -435.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.174283 (E_RNA) where: Base-Base interactions energy: -295.659 where: short stacking energy: -128.399 Base-Backbone interact. energy: -1.384 local terms energy: -138.130762 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.344 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -341.935478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.935478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.935478 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -90.802 Base-Backbone interact. energy: 0.059 local terms energy: -120.521371 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -18.996 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -245.579013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579013 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.239 local terms energy: -112.580848 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -22.612 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -279.574084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.574084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.574084 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.150 local terms energy: -118.835194 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -18.493 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -262.133474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133474 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.323 local terms energy: -111.947477 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -17.934 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -137.084066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.084066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.084066 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -42.055 Base-Backbone interact. energy: 0.867 local terms energy: -82.388503 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: 0.615 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -495.911026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.911026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911026 (E_RNA) where: Base-Base interactions energy: -348.157 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.885 local terms energy: -146.868428 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.999 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -493.001985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.001985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001985 (E_RNA) where: Base-Base interactions energy: -334.930 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.991 local terms energy: -157.080897 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -43.562 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -477.265555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265555 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.471 local terms energy: -146.670887 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -41.402 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -429.609348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609348 (E_RNA) where: Base-Base interactions energy: -283.851 where: short stacking energy: -121.429 Base-Backbone interact. energy: -1.095 local terms energy: -144.664105 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.243 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -403.665387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.665387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.665387 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -116.852 Base-Backbone interact. energy: -1.022 local terms energy: -142.500571 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -36.573 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -292.813454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.813454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.813454 (E_RNA) where: Base-Base interactions energy: -165.640 where: short stacking energy: -100.989 Base-Backbone interact. energy: -1.002 local terms energy: -126.171066 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -29.273 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -258.140006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.140006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.140006 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -87.674 Base-Backbone interact. energy: 0.570 local terms energy: -116.662753 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -22.775 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -228.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.462252 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.937 local terms energy: -105.118391 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -24.199 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -217.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.438019 (E_RNA) where: Base-Base interactions energy: -128.762 where: short stacking energy: -65.109 Base-Backbone interact. energy: 2.233 local terms energy: -90.909059 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 1.883 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.512385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.512385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.512385 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -36.308 Base-Backbone interact. energy: 0.704 local terms energy: -81.550907 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -1.278 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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -492.468041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468041 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.954 local terms energy: -145.811587 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.432 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: 109 Temperature: 0.950000 Total energy: -471.709556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709556 (E_RNA) where: Base-Base interactions energy: -324.863 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.088 local terms energy: -146.758435 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -44.428 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -488.023748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.023748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023748 (E_RNA) where: Base-Base interactions energy: -333.603 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.030 local terms energy: -154.390641 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.478 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -417.874649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.874649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.874649 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.274 local terms energy: -141.814115 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.610 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -416.106333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.106333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106333 (E_RNA) where: Base-Base interactions energy: -284.087 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.081 local terms energy: -131.938640 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -33.653 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -267.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966883 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -92.068 Base-Backbone interact. energy: 1.027 local terms energy: -116.549984 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -18.136 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -289.084106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.084106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084106 (E_RNA) where: Base-Base interactions energy: -168.445 where: short stacking energy: -98.189 Base-Backbone interact. energy: 0.173 local terms energy: -120.811772 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -28.577 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -230.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.839350 (E_RNA) where: Base-Base interactions energy: -138.800 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.196 local terms energy: -91.843381 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -15.981 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -215.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.415108 (E_RNA) where: Base-Base interactions energy: -121.814 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.418 local terms energy: -93.182758 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -12.147 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.803967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.803967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.803967 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -47.951 Base-Backbone interact. energy: 0.259 local terms energy: -71.761185 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -4.476 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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -505.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000358 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.190 local terms energy: -149.253147 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.058 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -473.904534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904534 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.075 local terms energy: -140.806956 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -44.518 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -477.962860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962860 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -141.400 Base-Backbone interact. energy: 0.051 local terms energy: -148.652105 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -41.735 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -422.861136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.861136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.861136 (E_RNA) where: Base-Base interactions energy: -280.276 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.246 local terms energy: -142.339185 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.291 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -392.032653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.032653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.032653 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.368 local terms energy: -128.929932 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -33.167 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -254.852998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.852998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.852998 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.496 local terms energy: -108.557137 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -15.678 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -252.994289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.994289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.994289 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.191 local terms energy: -99.627800 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -21.155 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -235.607787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.607787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.607787 (E_RNA) where: Base-Base interactions energy: -137.314 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.044 local terms energy: -98.249972 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -8.166 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -144.078656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.078656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.078656 (E_RNA) where: Base-Base interactions energy: -56.033 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.061 local terms energy: -87.985484 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -1.404 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -125.334506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.334506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.334506 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.555 local terms energy: -82.438152 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: 8.236 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -493.863432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.863432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.863432 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -152.964 Base-Backbone interact. energy: 0.258 local terms energy: -144.251012 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.650 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -489.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717504 (E_RNA) where: Base-Base interactions energy: -331.954 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.013 local terms energy: -157.750471 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.126 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -472.594168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.594168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594168 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.440 local terms energy: -146.115214 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -38.593 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -418.466786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.466786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.466786 (E_RNA) where: Base-Base interactions energy: -277.723 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.997 local terms energy: -139.746752 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -29.961 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -423.551660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.551660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.551660 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.417 local terms energy: -140.034084 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -35.425 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -272.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.831019 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -80.741 Base-Backbone interact. energy: 0.558 local terms energy: -106.292623 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -14.958 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -274.838789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.838789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.838789 (E_RNA) where: Base-Base interactions energy: -166.343 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.329 local terms energy: -108.167152 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.353 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -157.443582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.443582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.443582 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.264 local terms energy: -108.360524 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -6.367 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -235.399300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.399300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.399300 (E_RNA) where: Base-Base interactions energy: -134.342 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.868 local terms energy: -100.188977 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -9.995 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -128.823665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.823665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.823665 (E_RNA) where: Base-Base interactions energy: -44.878 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.346 local terms energy: -83.599352 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: 1.111 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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -504.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.003696 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.262 local terms energy: -152.308276 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.573 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -491.786304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.786304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.786304 (E_RNA) where: Base-Base interactions energy: -334.319 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.245 local terms energy: -157.222654 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -42.205 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -481.883758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883758 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.709 local terms energy: -161.328291 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.747 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: 112 Temperature: 1.050000 Total energy: -406.875694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.875694 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.100 local terms energy: -129.819589 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.009 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: 112 Temperature: 1.100000 Total energy: -399.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.150860 (E_RNA) where: Base-Base interactions energy: -270.219 where: short stacking energy: -122.939 Base-Backbone interact. energy: -1.250 local terms energy: -127.682251 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -27.826 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -276.985953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.985953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985953 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.610 local terms energy: -108.859521 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -25.284 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -246.230275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.230275 (E_RNA) where: Base-Base interactions energy: -130.151 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.589 local terms energy: -115.490203 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -14.082 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -155.429434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.429434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.429434 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.298 local terms energy: -82.409500 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -5.189 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -146.737467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.737467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.737467 (E_RNA) where: Base-Base interactions energy: -59.404 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.300 local terms energy: -87.033364 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -8.146 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -202.707423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.707423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.707423 (E_RNA) where: Base-Base interactions energy: -97.438 where: short stacking energy: -59.539 Base-Backbone interact. energy: 1.023 local terms energy: -106.292736 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -10.483 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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -490.737530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737530 (E_RNA) where: Base-Base interactions energy: -348.726 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.268 local terms energy: -141.743377 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.708 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -485.488638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488638 (E_RNA) where: Base-Base interactions energy: -332.731 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.127 local terms energy: -152.630323 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.491 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -466.595479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595479 (E_RNA) where: Base-Base interactions energy: -322.099 where: short stacking energy: -139.950 Base-Backbone interact. energy: 0.467 local terms energy: -144.964325 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -426.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.265667 (E_RNA) where: Base-Base interactions energy: -283.211 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.790 local terms energy: -142.264132 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.024 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -386.413116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.413116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.413116 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.533 local terms energy: -124.309316 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -25.645 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -313.943921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943921 (E_RNA) where: Base-Base interactions energy: -185.626 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.781 local terms energy: -127.537137 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -18.241 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -247.306569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.306569 (E_RNA) where: Base-Base interactions energy: -143.935 where: short stacking energy: -78.913 Base-Backbone interact. energy: 0.241 local terms energy: -103.612399 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -16.253 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -172.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.250314 (E_RNA) where: Base-Base interactions energy: -82.511 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.444 local terms energy: -89.295062 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -5.249 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -172.576819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.576819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.576819 (E_RNA) where: Base-Base interactions energy: -76.792 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.163 local terms energy: -95.621745 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -0.998 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -233.725436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725436 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -60.240 Base-Backbone interact. energy: -0.709 local terms energy: -102.256031 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -11.576 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -499.408762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.408762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.408762 (E_RNA) where: Base-Base interactions energy: -353.754 where: short stacking energy: -142.844 Base-Backbone interact. energy: 0.040 local terms energy: -145.694426 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.931 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -485.200978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.200978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.200978 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.631 local terms energy: -149.424638 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -42.808 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -470.246811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.246811 (E_RNA) where: Base-Base interactions energy: -319.388 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.527 local terms energy: -150.331830 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.397 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -427.324577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.324577 (E_RNA) where: Base-Base interactions energy: -287.148 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.134 local terms energy: -140.042627 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -41.468 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -394.183430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183430 (E_RNA) where: Base-Base interactions energy: -256.387 where: short stacking energy: -111.875 Base-Backbone interact. energy: -0.100 local terms energy: -137.695875 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_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: 114 Temperature: 1.150000 Total energy: -347.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066679 (E_RNA) where: Base-Base interactions energy: -218.391 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.217 local terms energy: -128.459038 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -27.823 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -257.796081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.796081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.796081 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.276 local terms energy: -115.350278 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -22.392 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -158.319478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.319478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.319478 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.783 local terms energy: -95.887895 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -4.674 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -180.735004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.735004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.735004 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -55.396 Base-Backbone interact. energy: 0.097 local terms energy: -93.983644 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -4.433 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: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -209.445055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.445055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.445055 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.367 local terms energy: -83.142073 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -9.952 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -495.726358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726358 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.179 local terms energy: -135.461391 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.227 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -486.054615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054615 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -143.351 Base-Backbone interact. energy: -1.331 local terms energy: -150.922135 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -40.216 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -464.535530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.535530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535530 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.140 local terms energy: -144.533140 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.356 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -419.741411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741411 (E_RNA) where: Base-Base interactions energy: -279.764 where: short stacking energy: -127.307 Base-Backbone interact. energy: -0.546 local terms energy: -139.431171 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -415.130347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.130347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.130347 (E_RNA) where: Base-Base interactions energy: -278.928 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.362 local terms energy: -135.840481 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.983 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -293.912800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912800 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -88.314 Base-Backbone interact. energy: 0.901 local terms energy: -100.951128 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -15.034 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -264.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.145338 (E_RNA) where: Base-Base interactions energy: -158.598 where: short stacking energy: -107.223 Base-Backbone interact. energy: 3.068 local terms energy: -108.615394 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -27.991 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -180.085055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.085055 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -41.940 Base-Backbone interact. energy: -0.053 local terms energy: -84.734061 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 1.327 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -131.486753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.486753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.486753 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.360 local terms energy: -67.190035 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: 3.846 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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -176.123532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.123532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123532 (E_RNA) where: Base-Base interactions energy: -78.005 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.263 local terms energy: -97.856187 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -11.573 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: 116 Temperature: 0.900000 Total energy: -497.395564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395564 (E_RNA) where: Base-Base interactions energy: -342.728 where: short stacking energy: -137.746 Base-Backbone interact. energy: 0.111 local terms energy: -154.778409 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.416 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -488.670369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670369 (E_RNA) where: Base-Base interactions energy: -337.794 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.047 local terms energy: -150.829228 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.924 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -484.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785914 (E_RNA) where: Base-Base interactions energy: -324.641 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.363 local terms energy: -159.782063 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.794 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -440.148257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.148257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.148257 (E_RNA) where: Base-Base interactions energy: -283.775 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.235 local terms energy: -156.137852 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -43.274 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -410.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.729595 (E_RNA) where: Base-Base interactions energy: -279.074 where: short stacking energy: -123.896 Base-Backbone interact. energy: 3.762 local terms energy: -135.416844 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.045 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -309.685988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685988 (E_RNA) where: Base-Base interactions energy: -202.306 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.561 local terms energy: -106.818972 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -21.820 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -252.962867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.962867 (E_RNA) where: Base-Base interactions energy: -137.594 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.407 local terms energy: -114.961023 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -21.280 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: 116 Temperature: 1.250000 Total energy: -191.671641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.671641 (E_RNA) where: Base-Base interactions energy: -91.152 where: short stacking energy: -57.989 Base-Backbone interact. energy: 0.890 local terms energy: -101.409779 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -149.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532043 (E_RNA) where: Base-Base interactions energy: -58.694 where: short stacking energy: -51.573 Base-Backbone interact. energy: 0.572 local terms energy: -91.410006 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.120 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -135.178042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.178042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.178042 (E_RNA) where: Base-Base interactions energy: -52.563 where: short stacking energy: -51.804 Base-Backbone interact. energy: -0.200 local terms energy: -82.414644 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: 2.423 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -492.776903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.776903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776903 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -145.973 Base-Backbone interact. energy: -1.045 local terms energy: -155.149398 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -44.603 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -484.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.869677 (E_RNA) where: Base-Base interactions energy: -326.681 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.095 local terms energy: -158.093776 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.360 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -488.379436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.379436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379436 (E_RNA) where: Base-Base interactions energy: -332.859 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.205 local terms energy: -155.314976 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -37.021 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -419.675881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.675881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.675881 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.307 local terms energy: -141.425003 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -37.407 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -401.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605412 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.032 local terms energy: -131.780525 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -40.829 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -343.834790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.834790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.834790 (E_RNA) where: Base-Base interactions energy: -217.801 where: short stacking energy: -101.573 Base-Backbone interact. energy: -1.109 local terms energy: -124.924733 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -27.547 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: 117 Temperature: 1.200000 Total energy: -245.289396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.289396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.289396 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -71.965 Base-Backbone interact. energy: 0.365 local terms energy: -107.743739 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -18.824 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -169.580071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.580071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.580071 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -48.597 Base-Backbone interact. energy: -1.257 local terms energy: -98.474434 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -4.299 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -139.167883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.167883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.167883 (E_RNA) where: Base-Base interactions energy: -58.091 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.241 local terms energy: -80.835372 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -2.524 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -136.667833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.667833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.667833 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -49.613 Base-Backbone interact. energy: 2.660 local terms energy: -72.665039 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 5.033 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: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -485.327064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327064 (E_RNA) where: Base-Base interactions energy: -331.974 where: short stacking energy: -154.959 Base-Backbone interact. energy: -1.639 local terms energy: -151.714536 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.694 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -493.176748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176748 (E_RNA) where: Base-Base interactions energy: -336.353 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.140 local terms energy: -156.683999 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -42.189 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -481.528577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528577 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.098 local terms energy: -145.241531 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -428.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.765052 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -131.506 Base-Backbone interact. energy: 0.764 local terms energy: -134.716366 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.974 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -404.559352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.559352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.559352 (E_RNA) where: Base-Base interactions energy: -286.851 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.231 local terms energy: -117.478058 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -31.629 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -322.728129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.728129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.728129 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -88.878 Base-Backbone interact. energy: -0.760 local terms energy: -116.803397 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -20.851 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -271.103573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.103573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103573 (E_RNA) where: Base-Base interactions energy: -150.527 where: short stacking energy: -83.545 Base-Backbone interact. energy: 0.110 local terms energy: -120.686950 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -18.000 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -188.630247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.630247 (E_RNA) where: Base-Base interactions energy: -93.076 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.210 local terms energy: -95.344172 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.420 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -134.177055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.177055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.177055 (E_RNA) where: Base-Base interactions energy: -51.985 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.163 local terms energy: -82.029062 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -0.346 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -136.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.868522 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -47.200 Base-Backbone interact. energy: -1.770 local terms energy: -79.923580 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -6.483 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -496.967589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.967589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.967589 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.231 local terms energy: -157.545168 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.203 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -499.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.034733 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -141.260 Base-Backbone interact. energy: 0.294 local terms energy: -150.055231 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.615 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -461.255184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.255184 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.232 local terms energy: -131.718274 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.856 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -397.531573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.531573 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.132 local terms energy: -130.017458 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -30.113 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -368.013925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.013925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013925 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -97.896 Base-Backbone interact. energy: -1.350 local terms energy: -124.108090 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -23.706 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -288.354146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.354146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.354146 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -86.689 Base-Backbone interact. energy: -1.361 local terms energy: -110.333924 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -21.229 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -241.088652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.088652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088652 (E_RNA) where: Base-Base interactions energy: -132.679 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.537 local terms energy: -107.873450 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -14.372 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: 119 Temperature: 1.250000 Total energy: -204.825333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.825333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.825333 (E_RNA) where: Base-Base interactions energy: -111.612 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.148 local terms energy: -93.064705 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -10.304 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -144.087339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.087339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.087339 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.825 local terms energy: -93.405803 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -1.045 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -150.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.985025 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.580 local terms energy: -79.991248 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -0.821 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -500.611995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611995 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -160.570 Base-Backbone interact. energy: -1.644 local terms energy: -159.415117 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.758 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -473.220441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.220441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220441 (E_RNA) where: Base-Base interactions energy: -324.582 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.069 local terms energy: -148.569459 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.858 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -478.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692002 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.116 local terms energy: -139.441325 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -38.431 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -417.738873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.738873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.738873 (E_RNA) where: Base-Base interactions energy: -282.367 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.286 local terms energy: -135.085473 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.436 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -384.762779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762779 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.171 local terms energy: -127.150185 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -34.147 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -329.159462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159462 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.215 local terms energy: -128.416100 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -24.340 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -259.140929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.140929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140929 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -81.021 Base-Backbone interact. energy: 2.481 local terms energy: -114.447237 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -20.172 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -213.145820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.145820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.145820 (E_RNA) where: Base-Base interactions energy: -125.456 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.372 local terms energy: -87.318362 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -6.504 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -129.549263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.549263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.549263 (E_RNA) where: Base-Base interactions energy: -51.579 where: short stacking energy: -51.330 Base-Backbone interact. energy: 0.199 local terms energy: -78.168983 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -3.214 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -129.050167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.050167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.050167 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -44.119 Base-Backbone interact. energy: 0.259 local terms energy: -84.911563 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 5.075 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -499.033954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033954 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.003 local terms energy: -156.803998 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.529 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -475.636295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.636295 (E_RNA) where: Base-Base interactions energy: -334.092 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.704 local terms energy: -140.840416 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.730 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -479.667058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.667058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667058 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.250 local terms energy: -136.476282 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -42.838 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -404.167225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167225 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.015 local terms energy: -136.333982 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.191 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -389.167445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.167445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167445 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.571 local terms energy: -133.816754 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -32.621 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -334.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.782471 (E_RNA) where: Base-Base interactions energy: -217.157 where: short stacking energy: -107.765 Base-Backbone interact. energy: 0.083 local terms energy: -117.708535 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -27.337 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -246.488826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488826 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -82.672 Base-Backbone interact. energy: 3.336 local terms energy: -107.852317 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -13.758 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -158.513566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.513566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.513566 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.455 local terms energy: -82.882704 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -0.350 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -170.199391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.199391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.199391 (E_RNA) where: Base-Base interactions energy: -83.421 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.412 local terms energy: -86.366407 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -3.752 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -136.784093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.784093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.784093 (E_RNA) where: Base-Base interactions energy: -57.627 where: short stacking energy: -46.481 Base-Backbone interact. energy: 0.703 local terms energy: -79.859830 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -10.194 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -501.415599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.415599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415599 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.668 local terms energy: -143.531617 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -40.079 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -495.951965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951965 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.500 local terms energy: -162.858042 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.982 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -418.091902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.091902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.091902 (E_RNA) where: Base-Base interactions energy: -281.195 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.930 local terms energy: -135.967357 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -36.602 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -471.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116760 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.529 local terms energy: -143.139390 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.510 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -411.450650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.450650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.450650 (E_RNA) where: Base-Base interactions energy: -289.652 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.279 local terms energy: -121.519262 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -28.302 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -352.461114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.461114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.461114 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.880 local terms energy: -102.257906 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -25.553 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: 122 Temperature: 1.200000 Total energy: -246.497221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497221 (E_RNA) where: Base-Base interactions energy: -143.510 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.229 local terms energy: -102.758304 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -15.637 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -150.983972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.983972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.983972 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.335 local terms energy: -101.624901 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -9.120 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -147.844283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.844283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.844283 (E_RNA) where: Base-Base interactions energy: -53.733 where: short stacking energy: -42.895 Base-Backbone interact. energy: -0.431 local terms energy: -93.680414 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.800 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -150.115925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.115925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.115925 (E_RNA) where: Base-Base interactions energy: -59.040 where: short stacking energy: -40.284 Base-Backbone interact. energy: 0.034 local terms energy: -91.110005 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: 1.753 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -499.428430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428430 (E_RNA) where: Base-Base interactions energy: -354.942 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.265 local terms energy: -144.222194 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.166 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -501.923535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.923535 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.625 local terms energy: -148.618599 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -44.256 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -439.323842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.323842 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -123.106 Base-Backbone interact. energy: -1.565 local terms energy: -143.184469 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -37.178 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -462.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.611234 (E_RNA) where: Base-Base interactions energy: -323.861 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.062 local terms energy: -138.687521 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.055 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -406.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.750963 (E_RNA) where: Base-Base interactions energy: -278.069 where: short stacking energy: -116.878 Base-Backbone interact. energy: -1.503 local terms energy: -127.178851 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -29.912 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -385.847709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847709 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.815 local terms energy: -125.128689 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -26.819 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -267.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.076647 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -66.788 Base-Backbone interact. energy: 0.359 local terms energy: -104.664982 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -10.396 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -181.577923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.577923 (E_RNA) where: Base-Base interactions energy: -89.213 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.123 local terms energy: -92.241900 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -9.809 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -133.192037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.192037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.192037 (E_RNA) where: Base-Base interactions energy: -57.196 where: short stacking energy: -42.813 Base-Backbone interact. energy: 0.810 local terms energy: -76.806316 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 1.253 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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -133.185231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.185231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.185231 (E_RNA) where: Base-Base interactions energy: -55.068 where: short stacking energy: -51.852 Base-Backbone interact. energy: 3.383 local terms energy: -81.500681 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: 3.455 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: 124 Temperature: 0.900000 Total energy: -494.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809438 (E_RNA) where: Base-Base interactions energy: -348.010 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.236 local terms energy: -146.562824 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.664 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -488.097560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.097560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097560 (E_RNA) where: Base-Base interactions energy: -330.470 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.128 local terms energy: -157.500419 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.616 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -484.137982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.137982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137982 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.034 local terms energy: -154.903552 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -40.714 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -447.181496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.181496 (E_RNA) where: Base-Base interactions energy: -315.393 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.244 local terms energy: -131.544254 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -37.304 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -428.031296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.031296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.031296 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -134.943 Base-Backbone interact. energy: -1.180 local terms energy: -131.195220 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -35.084 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -367.454739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.454739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.454739 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.763 local terms energy: -121.051123 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -27.350 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: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -255.535652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.535652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.535652 (E_RNA) where: Base-Base interactions energy: -130.616 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.239 local terms energy: -124.680051 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -22.761 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -173.490320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.490320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.490320 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -61.573 Base-Backbone interact. energy: -1.342 local terms energy: -97.880702 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -9.733 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -143.250095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.250095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.250095 (E_RNA) where: Base-Base interactions energy: -54.214 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.644 local terms energy: -88.392589 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.662 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -131.336282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.336282 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.144 local terms energy: -89.174602 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -0.871 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -499.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651620 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -147.842 Base-Backbone interact. energy: -1.085 local terms energy: -160.786439 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.459 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -493.427432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427432 (E_RNA) where: Base-Base interactions energy: -343.768 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.242 local terms energy: -149.417770 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -44.041 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -481.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571384 (E_RNA) where: Base-Base interactions energy: -337.642 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.393 local terms energy: -143.535719 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -18.565 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -429.370782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.370782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.370782 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -126.589 Base-Backbone interact. energy: 1.554 local terms energy: -138.700455 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -33.899 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -428.595809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.595809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.595809 (E_RNA) where: Base-Base interactions energy: -293.723 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.233 local terms energy: -134.640116 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -40.179 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -377.634200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.634200 (E_RNA) where: Base-Base interactions energy: -240.598 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.204 local terms energy: -136.831895 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -26.935 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: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -252.320900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.320900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.320900 (E_RNA) where: Base-Base interactions energy: -141.449 where: short stacking energy: -69.193 Base-Backbone interact. energy: 0.002 local terms energy: -110.873618 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -12.169 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -146.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.618727 (E_RNA) where: Base-Base interactions energy: -59.871 where: short stacking energy: -47.931 Base-Backbone interact. energy: 0.289 local terms energy: -87.036548 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 0.576 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -176.919809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.919809 (E_RNA) where: Base-Base interactions energy: -91.300 where: short stacking energy: -55.687 Base-Backbone interact. energy: 1.865 local terms energy: -87.484131 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -3.088 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -124.375086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.375086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.375086 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -40.601 Base-Backbone interact. energy: -0.387 local terms energy: -83.350597 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 6.524 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -493.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477761 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.325 local terms energy: -151.031304 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -46.184 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -493.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184170 (E_RNA) where: Base-Base interactions energy: -339.383 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.069 local terms energy: -153.732259 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -42.134 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -483.482723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.482723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.482723 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -148.582 Base-Backbone interact. energy: -1.094 local terms energy: -145.426397 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -44.341 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -425.657857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.657857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.657857 (E_RNA) where: Base-Base interactions energy: -288.101 where: short stacking energy: -133.697 Base-Backbone interact. energy: -1.213 local terms energy: -136.344187 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -35.284 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -442.193923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.193923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.193923 (E_RNA) where: Base-Base interactions energy: -312.862 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.643 local terms energy: -128.688783 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -39.325 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -351.972557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.972557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.972557 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -92.252 Base-Backbone interact. energy: -0.262 local terms energy: -120.169232 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -23.431 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -257.056977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.056977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.056977 (E_RNA) where: Base-Base interactions energy: -147.978 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.045 local terms energy: -109.033884 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -20.696 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: 126 Temperature: 1.250000 Total energy: -186.954299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.954299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954299 (E_RNA) where: Base-Base interactions energy: -96.226 where: short stacking energy: -65.695 Base-Backbone interact. energy: -1.002 local terms energy: -89.726051 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -12.270 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -153.805444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.805444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.805444 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -53.691 Base-Backbone interact. energy: 3.091 local terms energy: -90.091706 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -8.640 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -135.786225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.786225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.786225 (E_RNA) where: Base-Base interactions energy: -54.099 where: short stacking energy: -32.208 Base-Backbone interact. energy: -1.105 local terms energy: -80.582246 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: 2.522 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -490.689083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689083 (E_RNA) where: Base-Base interactions energy: -334.875 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.024 local terms energy: -155.790346 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -44.144 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -491.476600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.476600 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.041 local terms energy: -155.678589 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.320 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -488.942923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942923 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -154.542 Base-Backbone interact. energy: -1.029 local terms energy: -158.280824 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.251 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -460.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.097771 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.953 local terms energy: -151.129083 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.731 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -421.185496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.185496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.185496 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.646 local terms energy: -124.453339 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -42.338 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -378.258182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.258182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.258182 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -110.630 Base-Backbone interact. energy: 0.089 local terms energy: -123.806897 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.620 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -268.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100256 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -90.184 Base-Backbone interact. energy: 0.329 local terms energy: -115.947432 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -24.506 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -212.972485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.972485 (E_RNA) where: Base-Base interactions energy: -110.237 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.436 local terms energy: -102.299400 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -12.036 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -142.067607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.067607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.067607 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.112 local terms energy: -74.031259 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -8.418 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -133.160175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.160175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.160175 (E_RNA) where: Base-Base interactions energy: -54.177 where: short stacking energy: -46.792 Base-Backbone interact. energy: -0.236 local terms energy: -78.747098 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -3.484 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: 128 Temperature: 0.900000 Total energy: -501.396303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396303 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.197 local terms energy: -146.825432 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.399 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -481.340518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340518 (E_RNA) where: Base-Base interactions energy: -339.616 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.117 local terms energy: -141.608109 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -45.059 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -487.931420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931420 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -143.353 Base-Backbone interact. energy: -1.145 local terms energy: -158.936809 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.568 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -443.081216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.081216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.081216 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.950 local terms energy: -136.327846 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -44.417 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -427.886951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.886951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.886951 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -134.889 Base-Backbone interact. energy: 0.956 local terms energy: -120.738868 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -34.369 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -379.336498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.336498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.336498 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.531 local terms energy: -129.831334 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -23.942 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -235.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.581275 (E_RNA) where: Base-Base interactions energy: -134.237 where: short stacking energy: -72.978 Base-Backbone interact. energy: 0.135 local terms energy: -101.479853 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -10.357 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -228.853495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.853495 (E_RNA) where: Base-Base interactions energy: -124.249 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.571 local terms energy: -104.033180 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -13.541 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -140.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673816 (E_RNA) where: Base-Base interactions energy: -43.478 where: short stacking energy: -34.995 Base-Backbone interact. energy: 0.676 local terms energy: -97.871154 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -6.149 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -130.689632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.689632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.689632 (E_RNA) where: Base-Base interactions energy: -53.726 where: short stacking energy: -36.264 Base-Backbone interact. energy: -0.662 local terms energy: -76.301745 where: bonds (distance) C4'-P energy: -6.367 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -5.501 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -489.984707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.984707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.984707 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.750 local terms energy: -147.759051 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -43.254 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -481.415193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.415193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.415193 (E_RNA) where: Base-Base interactions energy: -327.245 where: short stacking energy: -148.866 Base-Backbone interact. energy: -1.196 local terms energy: -152.974076 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -46.021 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -480.768815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.768815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.768815 (E_RNA) where: Base-Base interactions energy: -325.453 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.043 local terms energy: -155.273373 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.899 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -451.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.120183 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.884 local terms energy: -152.347418 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.690 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -424.378758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.378758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.378758 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -123.989 Base-Backbone interact. energy: -1.792 local terms energy: -145.080344 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -40.233 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -377.023961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023961 (E_RNA) where: Base-Base interactions energy: -249.923 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.294 local terms energy: -126.807310 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -30.123 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -233.357526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.357526 (E_RNA) where: Base-Base interactions energy: -132.473 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.097 local terms energy: -100.787425 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -21.521 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -235.016139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.016139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.016139 (E_RNA) where: Base-Base interactions energy: -136.540 where: short stacking energy: -74.802 Base-Backbone interact. energy: 0.201 local terms energy: -98.676946 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -21.034 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -145.678122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.678122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.678122 (E_RNA) where: Base-Base interactions energy: -58.559 where: short stacking energy: -46.911 Base-Backbone interact. energy: -0.493 local terms energy: -86.626329 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -4.242 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -132.441775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.441775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.441775 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -38.179 Base-Backbone interact. energy: 1.305 local terms energy: -84.864456 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -2.646 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -490.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.814875 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -143.231 Base-Backbone interact. energy: -1.082 local terms energy: -147.155119 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -37.781 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -489.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046371 (E_RNA) where: Base-Base interactions energy: -337.233 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.679 local terms energy: -151.134537 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -43.759 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -482.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802881 (E_RNA) where: Base-Base interactions energy: -335.402 where: short stacking energy: -141.861 Base-Backbone interact. energy: -2.674 local terms energy: -144.726428 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -40.910 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -446.142446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.142446 (E_RNA) where: Base-Base interactions energy: -301.358 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.372 local terms energy: -144.412941 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -38.324 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -397.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.597904 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -132.611 Base-Backbone interact. energy: 0.720 local terms energy: -130.377489 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.323 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -405.714597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.714597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.714597 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -129.126 Base-Backbone interact. energy: -1.911 local terms energy: -124.935922 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -34.568 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -258.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.954887 (E_RNA) where: Base-Base interactions energy: -150.302 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.186 local terms energy: -108.467225 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -23.243 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -226.120291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120291 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.773 local terms energy: -81.701538 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -12.834 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -205.298612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.298612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298612 (E_RNA) where: Base-Base interactions energy: -107.532 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.102 local terms energy: -97.664412 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.837 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -127.935034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.935034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.935034 (E_RNA) where: Base-Base interactions energy: -45.511 where: short stacking energy: -39.165 Base-Backbone interact. energy: -0.224 local terms energy: -82.200891 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 6.867 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -502.475747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.475747 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.412 local terms energy: -154.080051 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -44.593 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -473.529814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.529814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529814 (E_RNA) where: Base-Base interactions energy: -333.439 where: short stacking energy: -142.889 Base-Backbone interact. energy: 1.365 local terms energy: -141.456192 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.176 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -487.841004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841004 (E_RNA) where: Base-Base interactions energy: -330.434 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.270 local terms energy: -157.136776 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.577 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -420.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.197674 (E_RNA) where: Base-Base interactions energy: -282.195 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.236 local terms energy: -137.766672 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -42.088 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -397.431112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.431112 (E_RNA) where: Base-Base interactions energy: -265.957 where: short stacking energy: -125.207 Base-Backbone interact. energy: -0.173 local terms energy: -131.301349 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.069 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: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -368.460472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460472 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.919 local terms energy: -117.053272 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -28.584 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -249.824868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.824868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824868 (E_RNA) where: Base-Base interactions energy: -142.899 where: short stacking energy: -79.164 Base-Backbone interact. energy: 1.406 local terms energy: -108.331731 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -15.836 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -219.416410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416410 (E_RNA) where: Base-Base interactions energy: -115.956 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.846 local terms energy: -102.614932 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -13.609 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -186.155900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.155900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.155900 (E_RNA) where: Base-Base interactions energy: -92.578 where: short stacking energy: -55.089 Base-Backbone interact. energy: 0.665 local terms energy: -94.242907 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -7.338 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -131.426473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.426473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.426473 (E_RNA) where: Base-Base interactions energy: -62.395 where: short stacking energy: -41.492 Base-Backbone interact. energy: 0.190 local terms energy: -69.221534 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 9.416 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -484.316138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.316138 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.764 local terms energy: -153.589964 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -44.991 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -484.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.294215 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.636 local terms energy: -137.867781 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.109 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -482.248334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.248334 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -149.752 Base-Backbone interact. energy: 0.276 local terms energy: -148.054843 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -46.497 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -415.712824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.712824 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -136.489 Base-Backbone interact. energy: 2.956 local terms energy: -127.225760 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -36.587 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -424.544988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.544988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.544988 (E_RNA) where: Base-Base interactions energy: -287.545 where: short stacking energy: -137.797 Base-Backbone interact. energy: 2.129 local terms energy: -139.128858 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.596 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -392.611476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611476 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.155 local terms energy: -131.315680 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -32.470 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: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -248.783276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783276 (E_RNA) where: Base-Base interactions energy: -141.533 where: short stacking energy: -75.288 Base-Backbone interact. energy: 2.468 local terms energy: -109.718439 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -14.685 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: 132 Temperature: 1.250000 Total energy: -207.687659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.687659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.687659 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.699 local terms energy: -87.126663 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.026 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -130.726729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.726729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.726729 (E_RNA) where: Base-Base interactions energy: -47.564 where: short stacking energy: -27.515 Base-Backbone interact. energy: -1.293 local terms energy: -81.869457 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: 8.449 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -126.628030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.628030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.628030 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.576 local terms energy: -78.361829 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -0.905 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -486.689307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689307 (E_RNA) where: Base-Base interactions energy: -328.637 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.956 local terms energy: -157.096480 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.198 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -494.002979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002979 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.037 local terms energy: -161.674709 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -50.089 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -464.452585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.452585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452585 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.098 local terms energy: -146.292966 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -44.870 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -430.234983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.234983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.234983 (E_RNA) where: Base-Base interactions energy: -292.723 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.797 local terms energy: -136.715497 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.373 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -411.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.618458 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.336 local terms energy: -136.267967 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -36.283 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -390.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870055 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.151 local terms energy: -134.816409 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -31.188 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -246.383817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383817 (E_RNA) where: Base-Base interactions energy: -141.963 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.094 local terms energy: -105.514567 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -16.966 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -247.949746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.949746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.949746 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.174 local terms energy: -111.118436 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -14.998 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -143.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.451703 (E_RNA) where: Base-Base interactions energy: -63.140 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.630 local terms energy: -79.681804 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -0.754 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -141.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.997744 (E_RNA) where: Base-Base interactions energy: -50.397 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.288 local terms energy: -91.312607 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -0.198 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -495.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218716 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.300 local terms energy: -154.313104 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.122 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -483.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392344 (E_RNA) where: Base-Base interactions energy: -330.360 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.871 local terms energy: -152.161586 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -48.609 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: 134 Temperature: 1.000000 Total energy: -491.813364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.813364 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.442 local terms energy: -157.954095 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.173 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -450.462182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.462182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.462182 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -146.002 Base-Backbone interact. energy: 3.946 local terms energy: -135.495159 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -409.628184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.628184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.628184 (E_RNA) where: Base-Base interactions energy: -271.353 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.433 local terms energy: -137.842356 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.414 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -379.666724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.666724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.666724 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.840 local terms energy: -120.065281 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -28.766 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -216.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142588 (E_RNA) where: Base-Base interactions energy: -109.511 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.203 local terms energy: -106.427871 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -10.831 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -256.714795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.714795 (E_RNA) where: Base-Base interactions energy: -155.224 where: short stacking energy: -78.730 Base-Backbone interact. energy: 1.274 local terms energy: -102.764435 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -13.835 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -139.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.012193 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.775 local terms energy: -85.328687 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -2.976 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -129.457613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.457613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.457613 (E_RNA) where: Base-Base interactions energy: -57.655 where: short stacking energy: -44.407 Base-Backbone interact. energy: 2.565 local terms energy: -74.367711 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -0.803 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -499.874900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874900 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.322 local terms energy: -145.009695 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -42.213 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -488.149450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149450 (E_RNA) where: Base-Base interactions energy: -325.833 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.390 local terms energy: -161.926163 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.197 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -476.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.753678 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.024 local terms energy: -150.089888 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.314 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -414.450581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.450581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450581 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -115.877 Base-Backbone interact. energy: -1.604 local terms energy: -141.483857 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.610 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -417.975472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.975472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.975472 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -126.509 Base-Backbone interact. energy: 0.180 local terms energy: -139.350022 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -34.322 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -403.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678065 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.186 local terms energy: -132.261080 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -33.877 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -236.947915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.947915 (E_RNA) where: Base-Base interactions energy: -129.443 where: short stacking energy: -62.572 Base-Backbone interact. energy: -1.148 local terms energy: -106.357382 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -7.921 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -243.526895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.526895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.526895 (E_RNA) where: Base-Base interactions energy: -125.423 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.465 local terms energy: -117.639412 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -16.093 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: 135 Temperature: 1.300000 Total energy: -141.257954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.257954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.257954 (E_RNA) where: Base-Base interactions energy: -47.273 where: short stacking energy: -39.473 Base-Backbone interact. energy: -1.616 local terms energy: -92.369548 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -5.239 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -140.676896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.676896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.676896 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -46.036 Base-Backbone interact. energy: -0.233 local terms energy: -90.909630 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -5.152 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -498.551563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.551563 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -149.813 Base-Backbone interact. energy: -1.212 local terms energy: -158.166900 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.839 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -495.454350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454350 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.124 local terms energy: -153.988039 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_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: 136 Temperature: 1.000000 Total energy: -486.351920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.351920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.351920 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -142.053 Base-Backbone interact. energy: 1.337 local terms energy: -146.548771 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -42.969 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -422.268484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268484 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.688 local terms energy: -136.328541 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -34.560 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -407.802560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.802560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.802560 (E_RNA) where: Base-Base interactions energy: -277.207 where: short stacking energy: -123.430 Base-Backbone interact. energy: -1.066 local terms energy: -129.529567 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -402.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.440704 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.026 local terms energy: -139.924063 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -34.795 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -255.413816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.413816 (E_RNA) where: Base-Base interactions energy: -148.386 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.867 local terms energy: -106.161088 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -22.905 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -206.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.214414 (E_RNA) where: Base-Base interactions energy: -113.897 where: short stacking energy: -62.626 Base-Backbone interact. energy: -0.646 local terms energy: -91.670602 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -7.013 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -135.429892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.429892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.429892 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -31.432 Base-Backbone interact. energy: -0.703 local terms energy: -97.563635 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -5.333 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -155.090367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.090367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.090367 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.273 local terms energy: -82.938962 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -4.836 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -493.907905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907905 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.019 local terms energy: -153.471414 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -45.482 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -492.663261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.663261 (E_RNA) where: Base-Base interactions energy: -344.086 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.325 local terms energy: -148.252431 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -47.909 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -480.977512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977512 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.876 local terms energy: -156.583858 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -42.830 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -416.688356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.688356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688356 (E_RNA) where: Base-Base interactions energy: -274.282 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.572 local terms energy: -141.834335 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -407.583521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.583521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.583521 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.392 local terms energy: -134.895926 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -31.976 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -364.176828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.176828 (E_RNA) where: Base-Base interactions energy: -238.831 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.132 local terms energy: -125.213648 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -25.501 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -251.641314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641314 (E_RNA) where: Base-Base interactions energy: -135.702 where: short stacking energy: -78.362 Base-Backbone interact. energy: 0.679 local terms energy: -116.618235 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -19.293 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -220.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738584 (E_RNA) where: Base-Base interactions energy: -115.626 where: short stacking energy: -77.094 Base-Backbone interact. energy: 0.382 local terms energy: -105.494749 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -18.278 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: 137 Temperature: 1.300000 Total energy: -156.012196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.012196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.012196 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.769 local terms energy: -103.201781 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -8.136 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -160.662113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.662113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.662113 (E_RNA) where: Base-Base interactions energy: -86.191 where: short stacking energy: -57.563 Base-Backbone interact. energy: 1.015 local terms energy: -75.486577 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -2.248 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -496.306416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306416 (E_RNA) where: Base-Base interactions energy: -345.984 where: short stacking energy: -145.826 Base-Backbone interact. energy: 0.657 local terms energy: -150.979685 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.204 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -488.127237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127237 (E_RNA) where: Base-Base interactions energy: -338.171 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.308 local terms energy: -149.648642 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -44.916 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -476.453099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453099 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.034 local terms energy: -151.216208 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -44.630 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: 138 Temperature: 1.050000 Total energy: -431.473207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.473207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.473207 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.652 local terms energy: -126.328793 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.009 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -389.502625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502625 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -114.273 Base-Backbone interact. energy: 0.639 local terms energy: -119.704958 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -30.058 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -395.505774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.505774 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.096 local terms energy: -117.504074 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -34.964 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -258.562013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.562013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.562013 (E_RNA) where: Base-Base interactions energy: -143.037 where: short stacking energy: -78.165 Base-Backbone interact. energy: -0.847 local terms energy: -114.678357 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.532 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: 138 Temperature: 1.250000 Total energy: -200.339197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.339197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.339197 (E_RNA) where: Base-Base interactions energy: -106.479 where: short stacking energy: -50.781 Base-Backbone interact. energy: -2.165 local terms energy: -91.695751 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -14.109 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -196.553695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.553695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.553695 (E_RNA) where: Base-Base interactions energy: -116.382 where: short stacking energy: -62.073 Base-Backbone interact. energy: -0.814 local terms energy: -79.357459 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.052 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -146.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.579943 (E_RNA) where: Base-Base interactions energy: -48.696 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.462 local terms energy: -97.421324 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -3.834 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -496.270360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.270360 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.224 local terms energy: -152.241870 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.390 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -490.897068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897068 (E_RNA) where: Base-Base interactions energy: -347.059 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.321 local terms energy: -143.517130 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.706 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -495.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.984690 (E_RNA) where: Base-Base interactions energy: -341.365 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.188 local terms energy: -154.431425 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -45.697 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -404.573408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.573408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573408 (E_RNA) where: Base-Base interactions energy: -270.269 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.231 local terms energy: -134.073469 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -33.504 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -412.361322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.361322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361322 (E_RNA) where: Base-Base interactions energy: -290.159 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.668 local terms energy: -121.534093 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -32.201 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -423.012912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.012912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.012912 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -131.486 Base-Backbone interact. energy: -0.126 local terms energy: -139.106850 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -38.067 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -272.150652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.150652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.150652 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -70.033 Base-Backbone interact. energy: -0.578 local terms energy: -121.970531 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -20.713 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -269.051685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.051685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.051685 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.344 local terms energy: -99.493844 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -20.236 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -210.941642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.941642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941642 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -63.085 Base-Backbone interact. energy: 0.607 local terms energy: -107.163087 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -23.264 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -154.833412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.833412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.833412 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -23.118 Base-Backbone interact. energy: 0.196 local terms energy: -85.278655 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 6.483 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -489.637333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637333 (E_RNA) where: Base-Base interactions energy: -329.972 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.633 local terms energy: -159.032529 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -485.143812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.143812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143812 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.070 local terms energy: -149.180363 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -482.575356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575356 (E_RNA) where: Base-Base interactions energy: -332.840 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.204 local terms energy: -149.530665 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.030 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -409.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.986368 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.668 local terms energy: -135.097348 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.460 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: 140 Temperature: 1.100000 Total energy: -400.754242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.754242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.754242 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.584 local terms energy: -127.674145 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.101 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -404.121646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.121646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.121646 (E_RNA) where: Base-Base interactions energy: -283.287 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.594 local terms energy: -120.240340 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -33.596 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -265.980435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980435 (E_RNA) where: Base-Base interactions energy: -165.963 where: short stacking energy: -87.754 Base-Backbone interact. energy: 0.484 local terms energy: -100.500628 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -18.299 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -233.962492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.962492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.962492 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -56.878 Base-Backbone interact. energy: -1.020 local terms energy: -103.890095 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -14.933 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -182.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.837639 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -58.738 Base-Backbone interact. energy: 0.438 local terms energy: -84.651774 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -1.304 tors. eta vs tors. theta energy: -7.673 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -152.709629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.709629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.709629 (E_RNA) where: Base-Base interactions energy: -53.036 where: short stacking energy: -39.109 Base-Backbone interact. energy: 0.219 local terms energy: -99.892852 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -20.630 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -492.843522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843522 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.178 local terms energy: -155.278045 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -44.628 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -482.041856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041856 (E_RNA) where: Base-Base interactions energy: -331.012 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.917 local terms energy: -150.112929 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -42.734 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -478.141432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.141432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.141432 (E_RNA) where: Base-Base interactions energy: -322.786 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.956 local terms energy: -154.400127 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -43.360 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -436.909299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909299 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.424 local terms energy: -141.962614 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.649 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -421.805705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.805705 (E_RNA) where: Base-Base interactions energy: -276.069 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.909 local terms energy: -144.828531 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -32.078 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -399.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.637707 (E_RNA) where: Base-Base interactions energy: -267.593 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.791 local terms energy: -131.253897 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -32.308 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: 141 Temperature: 1.200000 Total energy: -315.484533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.484533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.484533 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.578 local terms energy: -109.424210 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -20.694 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -215.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.306304 (E_RNA) where: Base-Base interactions energy: -102.014 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.708 local terms energy: -112.584130 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -19.299 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -236.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.779172 (E_RNA) where: Base-Base interactions energy: -126.554 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.587 local terms energy: -109.638163 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -4.870 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -143.814527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.814527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.814527 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -37.121 Base-Backbone interact. energy: -0.499 local terms energy: -77.373426 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -3.634 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -494.452870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.452870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.452870 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.611 local terms energy: -144.246153 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -43.685 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -489.949974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949974 (E_RNA) where: Base-Base interactions energy: -342.007 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.115 local terms energy: -147.827826 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -40.764 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -465.050700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.050700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.050700 (E_RNA) where: Base-Base interactions energy: -330.534 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.804 local terms energy: -133.712337 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.155 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -467.571595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.571595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.571595 (E_RNA) where: Base-Base interactions energy: -318.597 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.235 local terms energy: -148.739779 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.272 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -422.795308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795308 (E_RNA) where: Base-Base interactions energy: -286.595 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.325 local terms energy: -135.874927 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -36.552 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -393.763237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763237 (E_RNA) where: Base-Base interactions energy: -275.861 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.696 local terms energy: -117.206094 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -32.927 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -279.169370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.169370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.169370 (E_RNA) where: Base-Base interactions energy: -167.996 where: short stacking energy: -76.897 Base-Backbone interact. energy: 0.425 local terms energy: -111.597984 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -187.476949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.476949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.476949 (E_RNA) where: Base-Base interactions energy: -93.753 where: short stacking energy: -70.804 Base-Backbone interact. energy: 2.861 local terms energy: -96.585760 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.966 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -143.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.019572 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -34.776 Base-Backbone interact. energy: 0.547 local terms energy: -94.630673 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: 0.524 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -215.691866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.691866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.691866 (E_RNA) where: Base-Base interactions energy: -119.708 where: short stacking energy: -72.558 Base-Backbone interact. energy: 0.294 local terms energy: -96.277884 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -15.136 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -493.212786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212786 (E_RNA) where: Base-Base interactions energy: -335.373 where: short stacking energy: -148.636 Base-Backbone interact. energy: -2.425 local terms energy: -155.413997 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.121 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -490.694486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694486 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -144.969 Base-Backbone interact. energy: -1.056 local terms energy: -150.640022 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.766 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -451.801834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.801834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.801834 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.298 local terms energy: -150.838504 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.358 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -471.441907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.441907 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.456 local terms energy: -141.223980 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -40.917 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -413.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.097143 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.382 local terms energy: -134.514960 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -32.983 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -387.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439316 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.248 local terms energy: -119.783120 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.167 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -284.390064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.390064 (E_RNA) where: Base-Base interactions energy: -181.148 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.211 local terms energy: -103.030990 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -21.785 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -163.482257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.482257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.482257 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.394 local terms energy: -93.466206 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -6.421 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -150.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.930636 (E_RNA) where: Base-Base interactions energy: -56.856 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.537 local terms energy: -93.537179 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -3.983 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -198.465337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.465337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.465337 (E_RNA) where: Base-Base interactions energy: -117.892 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.202 local terms energy: -80.370893 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -5.508 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -495.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735718 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -152.337 Base-Backbone interact. energy: 0.362 local terms energy: -154.850179 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.968 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -488.978814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.978814 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.521 local terms energy: -144.122014 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -41.717 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: 144 Temperature: 1.000000 Total energy: -443.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741151 (E_RNA) where: Base-Base interactions energy: -291.727 where: short stacking energy: -131.922 Base-Backbone interact. energy: -1.946 local terms energy: -150.068268 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.942 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -465.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704596 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.005 local terms energy: -146.277256 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -43.082 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -413.044115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.044115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.044115 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -121.938 Base-Backbone interact. energy: -0.735 local terms energy: -139.707424 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -32.862 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -372.595277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.595277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595277 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.396 local terms energy: -118.208508 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.956 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -286.081832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.081832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.081832 (E_RNA) where: Base-Base interactions energy: -166.836 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.332 local terms energy: -118.913878 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -23.248 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -159.854943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.854943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.854943 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -36.485 Base-Backbone interact. energy: -1.665 local terms energy: -95.175853 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.990 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -160.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.422697 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.472 local terms energy: -107.200855 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -10.140 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.624140 (E_RNA) where: Base-Base interactions energy: -43.339 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.682 local terms energy: -90.602947 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -5.303 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -495.341652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.341652 (E_RNA) where: Base-Base interactions energy: -345.265 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.098 local terms energy: -149.978804 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -44.823 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -489.607771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607771 (E_RNA) where: Base-Base interactions energy: -344.281 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.033 local terms energy: -145.294136 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -42.307 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -433.061459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061459 (E_RNA) where: Base-Base interactions energy: -286.270 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.884 local terms energy: -145.907351 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -464.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936657 (E_RNA) where: Base-Base interactions energy: -331.205 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.034 local terms energy: -133.697063 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -47.398 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -409.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.766685 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -127.346 Base-Backbone interact. energy: 1.268 local terms energy: -131.343968 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -398.945695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.945695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.945695 (E_RNA) where: Base-Base interactions energy: -269.985 where: short stacking energy: -109.168 Base-Backbone interact. energy: 0.244 local terms energy: -129.205363 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -27.168 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -291.340644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.340644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340644 (E_RNA) where: Base-Base interactions energy: -180.401 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.232 local terms energy: -110.707262 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -12.081 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -147.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.853261 (E_RNA) where: Base-Base interactions energy: -63.369 where: short stacking energy: -37.592 Base-Backbone interact. energy: 3.061 local terms energy: -87.545930 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -0.302 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -156.808637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.808637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.808637 (E_RNA) where: Base-Base interactions energy: -75.944 where: short stacking energy: -53.839 Base-Backbone interact. energy: -1.070 local terms energy: -79.795500 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -3.841 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -130.701943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.701943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.701943 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -22.718 Base-Backbone interact. energy: -0.142 local terms energy: -61.716632 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: 8.444 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -488.558308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.558308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.558308 (E_RNA) where: Base-Base interactions energy: -337.428 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.014 local terms energy: -151.116780 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -42.498 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -491.655582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.655582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655582 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -142.424 Base-Backbone interact. energy: -1.001 local terms energy: -162.168995 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -46.594 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -470.572484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.572484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572484 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.849 local terms energy: -148.097154 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -41.500 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -431.569574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.569574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.569574 (E_RNA) where: Base-Base interactions energy: -297.924 where: short stacking energy: -134.057 Base-Backbone interact. energy: 1.339 local terms energy: -134.984769 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.795 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -392.895839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.895839 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -123.754 Base-Backbone interact. energy: 0.388 local terms energy: -132.696060 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -27.196 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -374.394040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.394040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394040 (E_RNA) where: Base-Base interactions energy: -246.530 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.684 local terms energy: -127.180654 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -27.755 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -295.726166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.726166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.726166 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -99.528 Base-Backbone interact. energy: 0.150 local terms energy: -96.723398 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -16.999 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -154.712211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.712211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.712211 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -39.594 Base-Backbone interact. energy: 4.370 local terms energy: -83.229566 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -3.217 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -143.116627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.116627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.116627 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.713 local terms energy: -74.178638 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 1.827 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -131.011738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.011738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.011738 (E_RNA) where: Base-Base interactions energy: -51.378 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.509 local terms energy: -79.125204 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -5.039 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -497.395108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395108 (E_RNA) where: Base-Base interactions energy: -343.892 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.685 local terms energy: -152.818471 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -43.824 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -482.719161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.719161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719161 (E_RNA) where: Base-Base interactions energy: -335.220 where: short stacking energy: -129.892 Base-Backbone interact. energy: 0.123 local terms energy: -147.622034 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -36.268 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -478.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.139322 (E_RNA) where: Base-Base interactions energy: -337.618 where: short stacking energy: -152.115 Base-Backbone interact. energy: -1.129 local terms energy: -139.392589 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -43.471 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -436.492739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.492739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.492739 (E_RNA) where: Base-Base interactions energy: -300.732 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.065 local terms energy: -135.696136 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.100 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -412.810572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.810572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.810572 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -132.028 Base-Backbone interact. energy: -0.996 local terms energy: -126.852338 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -36.926 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -368.486566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486566 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -105.092 Base-Backbone interact. energy: -1.752 local terms energy: -111.805624 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -23.996 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -273.431458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.431458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.431458 (E_RNA) where: Base-Base interactions energy: -161.568 where: short stacking energy: -70.346 Base-Backbone interact. energy: 1.372 local terms energy: -113.235159 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -152.601114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.601114 (E_RNA) where: Base-Base interactions energy: -69.597 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.279 local terms energy: -82.725168 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -12.454 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -153.063194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.063194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.063194 (E_RNA) where: Base-Base interactions energy: -63.733 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.092 local terms energy: -89.238099 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -7.358 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -134.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.863921 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.548 local terms energy: -78.642007 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: 4.850 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -503.801690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801690 (E_RNA) where: Base-Base interactions energy: -354.190 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.494 local terms energy: -149.117067 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -35.085 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -488.487300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.487300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487300 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.326 local terms energy: -165.211669 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -47.727 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -487.031861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.031861 (E_RNA) where: Base-Base interactions energy: -335.886 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.037 local terms energy: -151.109645 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -45.833 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -438.050932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.050932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.050932 (E_RNA) where: Base-Base interactions energy: -298.681 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.244 local terms energy: -139.126215 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -32.749 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -410.061608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.061608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.061608 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -120.014 Base-Backbone interact. energy: -1.029 local terms energy: -135.045225 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.821 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -383.422674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.422674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.422674 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.416 local terms energy: -133.763151 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -31.537 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -277.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773054 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -97.158 Base-Backbone interact. energy: 0.397 local terms energy: -107.415660 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -20.950 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: 148 Temperature: 1.250000 Total energy: -154.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.223752 (E_RNA) where: Base-Base interactions energy: -66.308 where: short stacking energy: -54.263 Base-Backbone interact. energy: 0.523 local terms energy: -88.438860 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -3.781 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -135.556558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.556558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.556558 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -43.748 Base-Backbone interact. energy: -0.182 local terms energy: -90.578157 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -4.292 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -137.835821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.835821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.835821 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -36.925 Base-Backbone interact. energy: -1.178 local terms energy: -91.184518 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: 1.402 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -492.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700902 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.041 local terms energy: -137.228590 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -38.537 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -486.251306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.251306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.251306 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.102 local terms energy: -154.415885 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.793 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: 149 Temperature: 1.000000 Total energy: -479.901831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901831 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.117 local terms energy: -148.783769 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -39.767 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -421.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678156 (E_RNA) where: Base-Base interactions energy: -283.097 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.792 local terms energy: -137.789137 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -35.853 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -404.779595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.779595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.779595 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.174 local terms energy: -135.729247 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.507 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -375.593404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593404 (E_RNA) where: Base-Base interactions energy: -246.139 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.536 local terms energy: -128.918536 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -24.993 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -284.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.224936 (E_RNA) where: Base-Base interactions energy: -170.325 where: short stacking energy: -85.360 Base-Backbone interact. energy: 1.063 local terms energy: -114.962593 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -18.431 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -170.915227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.915227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.915227 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -52.608 Base-Backbone interact. energy: -0.647 local terms energy: -89.412758 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -5.985 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -157.706406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.706406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.706406 (E_RNA) where: Base-Base interactions energy: -57.572 where: short stacking energy: -42.182 Base-Backbone interact. energy: -0.553 local terms energy: -99.581556 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -4.281 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -134.948037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.948037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.948037 (E_RNA) where: Base-Base interactions energy: -50.701 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.159 local terms energy: -84.088382 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -4.711 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -493.671824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671824 (E_RNA) where: Base-Base interactions energy: -339.176 where: short stacking energy: -146.592 Base-Backbone interact. energy: 0.987 local terms energy: -155.482693 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -44.758 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -479.785704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.785704 (E_RNA) where: Base-Base interactions energy: -327.943 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.495 local terms energy: -151.347009 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -42.201 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -482.838723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.838723 (E_RNA) where: Base-Base interactions energy: -338.897 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.610 local terms energy: -143.332400 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -42.030 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -428.949329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.949329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.949329 (E_RNA) where: Base-Base interactions energy: -285.725 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.254 local terms energy: -142.971276 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.672 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -373.753073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753073 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.305 local terms energy: -124.435789 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 1.150000 Total energy: -368.836356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.836356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.836356 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.185 local terms energy: -111.793601 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -26.914 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -286.571008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.571008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.571008 (E_RNA) where: Base-Base interactions energy: -175.213 where: short stacking energy: -93.336 Base-Backbone interact. energy: 0.232 local terms energy: -111.589330 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -16.137 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -146.583112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.583112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.583112 (E_RNA) where: Base-Base interactions energy: -54.583 where: short stacking energy: -51.675 Base-Backbone interact. energy: 1.327 local terms energy: -93.327189 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -14.357 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -148.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.878883 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.100 local terms energy: -98.566129 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -4.183 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -125.625713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.625713 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -45.396 Base-Backbone interact. energy: 0.949 local terms energy: -77.122353 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -0.611 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -500.976514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976514 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.070 local terms energy: -153.607090 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.849 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -491.944093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.944093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.944093 (E_RNA) where: Base-Base interactions energy: -338.285 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.023 local terms energy: -153.636383 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.544 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -476.244810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.244810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.244810 (E_RNA) where: Base-Base interactions energy: -331.229 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.630 local terms energy: -144.385206 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -43.173 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -431.391603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.391603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391603 (E_RNA) where: Base-Base interactions energy: -276.785 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.046 local terms energy: -154.560182 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -40.788 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -410.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.008791 (E_RNA) where: Base-Base interactions energy: -283.102 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.450 local terms energy: -126.457251 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -28.974 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -384.633836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.633836 (E_RNA) where: Base-Base interactions energy: -261.221 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.030 local terms energy: -123.382302 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -31.510 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -262.321973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.321973 (E_RNA) where: Base-Base interactions energy: -158.298 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.404 local terms energy: -103.620347 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -9.638 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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -155.300676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.300676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.300676 (E_RNA) where: Base-Base interactions energy: -67.111 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.181 local terms energy: -88.008534 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -8.482 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -138.459042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.459042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.459042 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -43.157 Base-Backbone interact. energy: -2.043 local terms energy: -85.158446 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 0.659 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -127.009353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.009353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.009353 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.927 local terms energy: -87.588193 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -2.161 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -502.517509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517509 (E_RNA) where: Base-Base interactions energy: -344.131 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.048 local terms energy: -158.338517 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -43.951 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -481.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.762054 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.637 local terms energy: -146.021684 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.093 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -475.405124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405124 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.383 local terms energy: -143.654363 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -436.489046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.489046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.489046 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.888 local terms energy: -129.718183 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -35.995 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -376.716864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716864 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.287 local terms energy: -109.844195 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -24.915 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -409.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.019273 (E_RNA) where: Base-Base interactions energy: -273.387 where: short stacking energy: -127.602 Base-Backbone interact. energy: -1.990 local terms energy: -133.642530 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.357 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -276.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.546235 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -78.183 Base-Backbone interact. energy: -1.367 local terms energy: -105.195319 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -10.589 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -148.011239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.011239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.011239 (E_RNA) where: Base-Base interactions energy: -55.399 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.478 local terms energy: -92.134105 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -0.927 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -159.004492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.004492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.004492 (E_RNA) where: Base-Base interactions energy: -81.571 where: short stacking energy: -52.864 Base-Backbone interact. energy: -1.863 local terms energy: -75.570552 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 0.316 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -140.437356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.437356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.437356 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -52.578 Base-Backbone interact. energy: 0.703 local terms energy: -87.638273 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -4.831 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -497.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733126 (E_RNA) where: Base-Base interactions energy: -343.151 where: short stacking energy: -161.427 Base-Backbone interact. energy: 0.559 local terms energy: -155.141176 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -45.724 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -490.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463801 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.287 local terms energy: -152.783305 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -42.256 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -473.228613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.228613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228613 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.166 local terms energy: -151.414046 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -41.341 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -401.574712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.574712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.574712 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.291 local terms energy: -131.946552 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -33.641 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -418.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.954711 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.352 local terms energy: -138.876546 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -37.203 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -391.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117255 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.589 local terms energy: -118.401385 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -33.007 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -297.399245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.399245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.399245 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.512 local terms energy: -111.035523 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -18.113 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -145.419587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.419587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419587 (E_RNA) where: Base-Base interactions energy: -67.446 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.819 local terms energy: -77.153774 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -1.743 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: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -163.674472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.674472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.674472 (E_RNA) where: Base-Base interactions energy: -61.132 where: short stacking energy: -50.071 Base-Backbone interact. energy: -0.238 local terms energy: -102.303855 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -7.367 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -127.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.061487 (E_RNA) where: Base-Base interactions energy: -33.514 where: short stacking energy: -30.716 Base-Backbone interact. energy: 1.389 local terms energy: -94.936980 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 0.495 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: 154 Temperature: 0.900000 Total energy: -508.384190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384190 (E_RNA) where: Base-Base interactions energy: -346.639 where: short stacking energy: -161.140 Base-Backbone interact. energy: -1.519 local terms energy: -160.226275 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -46.560 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -493.437899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.437899 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -155.006 Base-Backbone interact. energy: -1.378 local terms energy: -156.288422 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.554 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -475.268846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.268846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268846 (E_RNA) where: Base-Base interactions energy: -315.354 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.550 local terms energy: -159.365126 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -43.965 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -423.914396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.914396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.914396 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.273 local terms energy: -138.676029 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -40.633 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -399.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.219841 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.319 local terms energy: -134.969602 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -31.853 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -402.925328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.925328 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.394 local terms energy: -132.511525 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.674 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -283.697221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.697221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.697221 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.882 local terms energy: -99.263513 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -19.277 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -180.666838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.666838 (E_RNA) where: Base-Base interactions energy: -109.659 where: short stacking energy: -48.684 Base-Backbone interact. energy: 2.091 local terms energy: -73.098456 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -0.612 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -154.105346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.105346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.105346 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.068 local terms energy: -88.393754 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -11.814 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -129.339370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.339370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.339370 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.272 local terms energy: -94.245508 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 0.395 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -495.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.126782 (E_RNA) where: Base-Base interactions energy: -337.923 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.733 local terms energy: -156.470559 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -46.922 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -484.624378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624378 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.462 local terms energy: -153.005632 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -43.445 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -468.510302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.510302 (E_RNA) where: Base-Base interactions energy: -331.461 where: short stacking energy: -141.488 Base-Backbone interact. energy: 1.534 local terms energy: -138.583129 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -39.425 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -422.062071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.062071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.062071 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.007 local terms energy: -132.675366 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -33.915 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -408.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.339838 (E_RNA) where: Base-Base interactions energy: -273.936 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.084 local terms energy: -134.319573 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -33.752 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: -407.622923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.622923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.622923 (E_RNA) where: Base-Base interactions energy: -273.826 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.287 local terms energy: -133.509952 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -33.326 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -282.692296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.692296 (E_RNA) where: Base-Base interactions energy: -161.284 where: short stacking energy: -92.470 Base-Backbone interact. energy: 0.670 local terms energy: -122.078368 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -26.154 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -149.363487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.363487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.363487 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.246 local terms energy: -92.830554 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -148.572220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.572220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.572220 (E_RNA) where: Base-Base interactions energy: -56.876 where: short stacking energy: -37.865 Base-Backbone interact. energy: -0.589 local terms energy: -91.107540 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: 4.283 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -150.067791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067791 (E_RNA) where: Base-Base interactions energy: -74.322 where: short stacking energy: -49.898 Base-Backbone interact. energy: -0.514 local terms energy: -75.230879 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: 3.549 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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -490.725243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725243 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.084 local terms energy: -144.498388 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -40.613 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -494.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995467 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.817 local terms energy: -160.364485 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -45.723 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -478.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.667739 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -145.581 Base-Backbone interact. energy: 2.380 local terms energy: -146.632694 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.677 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -411.885264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.885264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.885264 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.288 local terms energy: -141.539014 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.076 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -397.015527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.015527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.015527 (E_RNA) where: Base-Base interactions energy: -274.976 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.452 local terms energy: -121.587225 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -32.875 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -396.697744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.697744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.697744 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.212 local terms energy: -139.290169 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -32.920 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -324.149677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.149677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.149677 (E_RNA) where: Base-Base interactions energy: -216.989 where: short stacking energy: -102.328 Base-Backbone interact. energy: 0.141 local terms energy: -107.301863 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -19.923 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -139.420975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.420975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.420975 (E_RNA) where: Base-Base interactions energy: -49.850 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.315 local terms energy: -89.256278 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -8.887 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -150.490821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.490821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.490821 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -48.601 Base-Backbone interact. energy: 1.104 local terms energy: -93.823698 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -4.677 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -127.910459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.910459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.910459 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.503 local terms energy: -83.589074 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -4.818 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -492.592938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592938 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.016 local terms energy: -151.443420 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.608 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -489.066430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066430 (E_RNA) where: Base-Base interactions energy: -337.187 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.025 local terms energy: -151.854483 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.735 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -481.255615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.255615 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.591 local terms energy: -153.918372 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.234 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -437.722992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.722992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.722992 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.131 local terms energy: -134.877151 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -41.765 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -403.435475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.435475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.435475 (E_RNA) where: Base-Base interactions energy: -263.075 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.161 local terms energy: -140.200050 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -37.276 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -389.140464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140464 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.359 local terms energy: -129.223578 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.706 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -330.870141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.870141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.870141 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.604 local terms energy: -112.871443 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -18.380 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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -157.370308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.370308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.370308 (E_RNA) where: Base-Base interactions energy: -58.944 where: short stacking energy: -56.097 Base-Backbone interact. energy: 0.315 local terms energy: -98.741680 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -5.579 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -146.933096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.933096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.933096 (E_RNA) where: Base-Base interactions energy: -55.589 where: short stacking energy: -55.212 Base-Backbone interact. energy: -0.176 local terms energy: -91.167998 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -7.868 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -121.092189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.092189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.092189 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -46.597 Base-Backbone interact. energy: 3.675 local terms energy: -67.730809 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: 6.106 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -494.445984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.445984 (E_RNA) where: Base-Base interactions energy: -334.916 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.192 local terms energy: -159.338235 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.823 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -489.775297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775297 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.476 local terms energy: -152.937594 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -41.501 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -472.494106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494106 (E_RNA) where: Base-Base interactions energy: -315.339 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.463 local terms energy: -156.691580 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.186 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -432.246876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.246876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.246876 (E_RNA) where: Base-Base interactions energy: -303.943 where: short stacking energy: -138.533 Base-Backbone interact. energy: 2.938 local terms energy: -131.242104 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -40.090 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -391.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.302298 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -108.649 Base-Backbone interact. energy: -2.010 local terms energy: -130.090186 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.260 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -385.294251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294251 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.411 local terms energy: -125.312478 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -27.523 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -307.467375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.467375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.467375 (E_RNA) where: Base-Base interactions energy: -199.562 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.438 local terms energy: -107.466843 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -23.111 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: 158 Temperature: 1.250000 Total energy: -193.919655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.919655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.919655 (E_RNA) where: Base-Base interactions energy: -105.932 where: short stacking energy: -56.182 Base-Backbone interact. energy: -1.047 local terms energy: -86.940661 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -2.611 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: 158 Temperature: 1.300000 Total energy: -144.458938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.458938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458938 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -54.461 Base-Backbone interact. energy: 0.181 local terms energy: -89.113443 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -5.812 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -135.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.895914 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -43.523 Base-Backbone interact. energy: 0.359 local terms energy: -70.488790 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: 1.802 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -495.844873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844873 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.014 local terms energy: -155.971545 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -45.559 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -481.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552302 (E_RNA) where: Base-Base interactions energy: -338.911 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.692 local terms energy: -141.949306 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -43.334 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -474.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517274 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.155 local terms energy: -153.161010 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -44.955 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -406.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291121 (E_RNA) where: Base-Base interactions energy: -279.792 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.283 local terms energy: -126.216752 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -33.387 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -399.829546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.829546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.829546 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -115.665 Base-Backbone interact. energy: -1.412 local terms energy: -132.588782 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -31.489 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -401.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.999761 (E_RNA) where: Base-Base interactions energy: -269.613 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.606 local terms energy: -131.779896 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -34.669 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -330.990474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.990474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990474 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -94.584 Base-Backbone interact. energy: -1.124 local terms energy: -128.925495 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -24.662 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -184.720508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.720508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.720508 (E_RNA) where: Base-Base interactions energy: -99.903 where: short stacking energy: -49.877 Base-Backbone interact. energy: -1.068 local terms energy: -83.749374 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -1.040 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -158.249308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.249308 (E_RNA) where: Base-Base interactions energy: -58.024 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.874 local terms energy: -99.351279 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -12.350 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -141.805907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.805907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.805907 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -53.977 Base-Backbone interact. energy: -0.065 local terms energy: -86.460731 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -8.863 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -498.889611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889611 (E_RNA) where: Base-Base interactions energy: -341.398 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.948 local terms energy: -156.543441 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.105 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -489.589591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.589591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.589591 (E_RNA) where: Base-Base interactions energy: -334.728 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.241 local terms energy: -154.620250 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.127 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -475.419963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419963 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.675 local terms energy: -143.218762 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -47.080 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -420.188128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.188128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.188128 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.604 local terms energy: -131.919974 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -36.517 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: 160 Temperature: 1.100000 Total energy: -416.580471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.580471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.580471 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -126.376 Base-Backbone interact. energy: 0.487 local terms energy: -147.368211 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -37.847 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -403.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.964419 (E_RNA) where: Base-Base interactions energy: -279.790 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.256 local terms energy: -123.918672 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -32.501 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -344.155236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.155236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155236 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.352 local terms energy: -107.533085 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -20.359 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -215.567572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567572 (E_RNA) where: Base-Base interactions energy: -124.617 where: short stacking energy: -55.286 Base-Backbone interact. energy: 0.528 local terms energy: -91.478923 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -9.944 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -134.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.656325 (E_RNA) where: Base-Base interactions energy: -59.794 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.058 local terms energy: -74.804916 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 4.254 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -138.644140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.644140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.644140 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.504 local terms energy: -88.886592 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -2.122 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -499.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201869 (E_RNA) where: Base-Base interactions energy: -346.471 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.863 local terms energy: -151.868444 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.246 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -494.894292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.894292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894292 (E_RNA) where: Base-Base interactions energy: -345.784 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.910 local terms energy: -148.199991 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -483.527583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.527583 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.089 local terms energy: -156.356465 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.087 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -401.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.722986 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.925 local terms energy: -132.673797 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -37.535 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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -426.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.949895 (E_RNA) where: Base-Base interactions energy: -289.086 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.133 local terms energy: -137.730949 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.686 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -418.680916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.680916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680916 (E_RNA) where: Base-Base interactions energy: -290.323 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.556 local terms energy: -127.802239 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -36.558 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -345.159384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.159384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.159384 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -109.905 Base-Backbone interact. energy: 0.674 local terms energy: -103.198220 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -23.681 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -200.713924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.713924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.713924 (E_RNA) where: Base-Base interactions energy: -109.955 where: short stacking energy: -62.666 Base-Backbone interact. energy: -1.161 local terms energy: -89.597419 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -13.357 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -153.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.557932 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.415 local terms energy: -95.796717 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -11.780 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -132.283619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.283619 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -28.443 Base-Backbone interact. energy: -1.406 local terms energy: -76.760374 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: 10.729 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -496.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.894825 (E_RNA) where: Base-Base interactions energy: -345.793 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.180 local terms energy: -150.921216 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -45.672 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -492.292680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292680 (E_RNA) where: Base-Base interactions energy: -343.918 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.335 local terms energy: -148.039256 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -41.303 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -475.820583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820583 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.448 local terms energy: -143.541651 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -44.873 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -414.407525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.407525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.407525 (E_RNA) where: Base-Base interactions energy: -285.311 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.791 local terms energy: -128.305162 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -29.641 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -403.723740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.723740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.723740 (E_RNA) where: Base-Base interactions energy: -273.116 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.303 local terms energy: -130.304597 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -37.900 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: 162 Temperature: 1.150000 Total energy: -394.862542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.862542 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.365 local terms energy: -124.863998 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -38.053 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -329.624257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.624257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624257 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -95.735 Base-Backbone interact. energy: 2.390 local terms energy: -116.298284 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -21.227 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -230.305772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.305772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305772 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -68.476 Base-Backbone interact. energy: 0.003 local terms energy: -101.635421 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -16.900 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -159.881761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.881761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.881761 (E_RNA) where: Base-Base interactions energy: -68.066 where: short stacking energy: -62.943 Base-Backbone interact. energy: 0.147 local terms energy: -91.962743 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.093 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -139.508636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.508636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.508636 (E_RNA) where: Base-Base interactions energy: -56.384 where: short stacking energy: -48.037 Base-Backbone interact. energy: 0.382 local terms energy: -83.507282 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -4.044 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -498.407018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407018 (E_RNA) where: Base-Base interactions energy: -344.451 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.539 local terms energy: -153.417287 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -45.549 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -485.679377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679377 (E_RNA) where: Base-Base interactions energy: -335.656 where: short stacking energy: -155.223 Base-Backbone interact. energy: -1.001 local terms energy: -149.022129 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -44.621 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -482.165566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.165566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.165566 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.003 local terms energy: -157.322623 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -44.720 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -440.713702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.713702 (E_RNA) where: Base-Base interactions energy: -294.765 where: short stacking energy: -129.403 Base-Backbone interact. energy: -1.092 local terms energy: -144.856423 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.500 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -382.077952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.077952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077952 (E_RNA) where: Base-Base interactions energy: -255.731 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.415 local terms energy: -125.931939 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.836 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -364.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.789725 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -102.932 Base-Backbone interact. energy: -1.219 local terms energy: -116.497256 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -28.760 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -354.002553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.002553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.002553 (E_RNA) where: Base-Base interactions energy: -240.854 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.105 local terms energy: -113.043750 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -29.981 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -141.984704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.984704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984704 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -50.280 Base-Backbone interact. energy: -2.352 local terms energy: -86.417947 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -4.597 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -147.971442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.971442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.971442 (E_RNA) where: Base-Base interactions energy: -52.578 where: short stacking energy: -33.201 Base-Backbone interact. energy: -0.366 local terms energy: -95.026852 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.299 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -126.606700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.606700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.606700 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.391 local terms energy: -79.647118 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 2.510 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -488.767701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767701 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.746 local terms energy: -157.200221 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.030 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -480.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629242 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.037 local terms energy: -145.851245 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -43.726 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -432.629596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.629596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.629596 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.383 local terms energy: -149.751784 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -34.800 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -482.232108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.232108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232108 (E_RNA) where: Base-Base interactions energy: -338.119 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.303 local terms energy: -143.810559 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -43.823 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -395.113621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.113621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113621 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.553 local terms energy: -131.541481 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -33.918 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -356.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.857395 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.738 local terms energy: -121.608773 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -29.661 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -322.538790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.538790 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -97.068 Base-Backbone interact. energy: -1.634 local terms energy: -115.384388 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -22.287 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -152.017044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.017044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.017044 (E_RNA) where: Base-Base interactions energy: -63.796 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.297 local terms energy: -87.924423 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -5.491 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -139.859126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.859126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.859126 (E_RNA) where: Base-Base interactions energy: -54.044 where: short stacking energy: -46.922 Base-Backbone interact. energy: -0.518 local terms energy: -85.296517 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -3.257 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -133.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254971 (E_RNA) where: Base-Base interactions energy: -54.392 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.500 local terms energy: -78.363397 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -0.628 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -489.072181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072181 (E_RNA) where: Base-Base interactions energy: -337.310 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.054 local terms energy: -151.707977 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.245 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -436.767567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.767567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.767567 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -123.755 Base-Backbone interact. energy: -1.316 local terms energy: -138.544396 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -489.370527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.370527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370527 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.044 local terms energy: -153.752171 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -45.971 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -477.403398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.403398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403398 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.103 local terms energy: -138.491504 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -44.269 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: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -389.378563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.378563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.378563 (E_RNA) where: Base-Base interactions energy: -264.637 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.344 local terms energy: -124.397350 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -30.908 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -375.789268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.789268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.789268 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -111.609 Base-Backbone interact. energy: 0.369 local terms energy: -120.656356 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -29.600 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -355.639736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639736 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -103.243 Base-Backbone interact. energy: 1.691 local terms energy: -123.805326 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -27.013 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: 165 Temperature: 1.250000 Total energy: -155.309693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.309693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309693 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -56.085 Base-Backbone interact. energy: -0.046 local terms energy: -99.178804 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -11.061 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -142.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354481 (E_RNA) where: Base-Base interactions energy: -59.990 where: short stacking energy: -44.053 Base-Backbone interact. energy: -0.297 local terms energy: -82.068266 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: 2.968 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -126.552130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.552130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.552130 (E_RNA) where: Base-Base interactions energy: -30.400 where: short stacking energy: -23.203 Base-Backbone interact. energy: 2.930 local terms energy: -99.081988 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: 3.693 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -489.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.504367 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -143.671 Base-Backbone interact. energy: 0.094 local terms energy: -147.841250 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -39.226 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -460.980185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.980185 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.027 local terms energy: -156.493611 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -23.315 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -486.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.966408 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.021 local terms energy: -165.056338 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -472.057829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057829 (E_RNA) where: Base-Base interactions energy: -321.821 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.719 local terms energy: -149.518447 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.555 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -372.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.479251 (E_RNA) where: Base-Base interactions energy: -250.654 where: short stacking energy: -118.199 Base-Backbone interact. energy: -0.855 local terms energy: -120.970860 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -26.092 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -386.732698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.732698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.732698 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.066 local terms energy: -128.284316 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -359.050913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.050913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.050913 (E_RNA) where: Base-Base interactions energy: -235.558 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.478 local terms energy: -123.015018 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -32.548 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -195.784436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.784436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.784436 (E_RNA) where: Base-Base interactions energy: -99.094 where: short stacking energy: -55.173 Base-Backbone interact. energy: -0.721 local terms energy: -95.969301 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -7.492 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -148.421872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.421872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.421872 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -46.987 Base-Backbone interact. energy: 0.654 local terms energy: -94.639614 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -8.066 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: 166 Temperature: 1.350000 Total energy: -163.953653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.953653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.953653 (E_RNA) where: Base-Base interactions energy: -76.216 where: short stacking energy: -50.281 Base-Backbone interact. energy: -1.945 local terms energy: -85.793062 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -3.571 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -506.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709031 (E_RNA) where: Base-Base interactions energy: -351.403 where: short stacking energy: -152.820 Base-Backbone interact. energy: -1.051 local terms energy: -154.255024 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -40.824 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -488.117830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.117830 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.384 local terms energy: -156.133588 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -45.444 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -443.152684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.152684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.152684 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.782 local terms energy: -146.624729 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -44.283 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -469.352276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.352276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352276 (E_RNA) where: Base-Base interactions energy: -314.066 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.286 local terms energy: -155.000239 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -43.218 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -377.603249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.603249 (E_RNA) where: Base-Base interactions energy: -253.542 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.184 local terms energy: -123.877578 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -27.379 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -383.373041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.373041 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.862 local terms energy: -113.699995 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -29.974 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -357.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.340659 (E_RNA) where: Base-Base interactions energy: -241.447 where: short stacking energy: -105.330 Base-Backbone interact. energy: 0.222 local terms energy: -116.115886 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -24.819 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -214.115564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115564 (E_RNA) where: Base-Base interactions energy: -109.342 where: short stacking energy: -76.504 Base-Backbone interact. energy: 0.454 local terms energy: -105.228046 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -23.972 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -146.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872386 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.198 local terms energy: -91.622767 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -6.027 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: 167 Temperature: 1.350000 Total energy: -186.391814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.391814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.391814 (E_RNA) where: Base-Base interactions energy: -104.868 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.593 local terms energy: -80.930375 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -2.532 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -497.696365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.696365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696365 (E_RNA) where: Base-Base interactions energy: -345.882 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.419 local terms energy: -151.394803 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -41.407 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -494.592790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.592790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592790 (E_RNA) where: Base-Base interactions energy: -334.593 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.002 local terms energy: -159.997954 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -46.829 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -485.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.439941 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.024 local terms energy: -149.544267 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.692 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -419.660639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.660639 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -126.483 Base-Backbone interact. energy: -1.120 local terms energy: -136.804970 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.462 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -396.059929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.059929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.059929 (E_RNA) where: Base-Base interactions energy: -272.193 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.131 local terms energy: -123.736058 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.985 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -346.999554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.999554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.999554 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.113 local terms energy: -119.478870 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -28.287 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -381.230670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.230670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.230670 (E_RNA) where: Base-Base interactions energy: -251.049 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.072 local terms energy: -130.109858 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -30.788 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -254.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.085575 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.899 local terms energy: -103.210986 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -21.615 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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -144.413267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.413267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413267 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.076 local terms energy: -92.518644 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -6.610 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -141.692885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.692885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.692885 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -51.511 Base-Backbone interact. energy: 0.015 local terms energy: -86.150191 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -5.706 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -494.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502781 (E_RNA) where: Base-Base interactions energy: -351.869 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.026 local terms energy: -142.608449 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -43.658 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -490.216540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.216540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216540 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.341 local terms energy: -156.213060 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.203 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -477.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784821 (E_RNA) where: Base-Base interactions energy: -327.296 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.247 local terms energy: -150.241840 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -381.412105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.412105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.412105 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -104.143 Base-Backbone interact. energy: -1.633 local terms energy: -131.652504 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -29.274 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -385.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.412978 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.512 local terms energy: -136.810593 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -32.810 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -391.678450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678450 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.433 local terms energy: -127.747410 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -29.901 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -332.980671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.980671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.980671 (E_RNA) where: Base-Base interactions energy: -227.324 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.338 local terms energy: -105.319500 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -20.854 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -277.845798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.845798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.845798 (E_RNA) where: Base-Base interactions energy: -161.444 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.155 local terms energy: -116.246896 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -16.963 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -139.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.636510 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.345 local terms energy: -95.348383 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -2.608 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -153.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.536322 (E_RNA) where: Base-Base interactions energy: -64.148 where: short stacking energy: -41.941 Base-Backbone interact. energy: -2.104 local terms energy: -87.284720 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -0.285 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -502.994501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.994501 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.272 local terms energy: -154.820690 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.168 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -486.295009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.295009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.295009 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.735 local terms energy: -152.649520 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -46.937 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: 170 Temperature: 1.000000 Total energy: -478.259119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.259119 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.003 local terms energy: -153.071493 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -46.697 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -386.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.102099 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.294 local terms energy: -125.804038 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -25.604 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -403.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.936384 (E_RNA) where: Base-Base interactions energy: -257.851 where: short stacking energy: -113.076 Base-Backbone interact. energy: 0.389 local terms energy: -146.475006 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.108 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -394.145230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.145230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145230 (E_RNA) where: Base-Base interactions energy: -263.751 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.241 local terms energy: -130.153760 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -32.298 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -303.191786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191786 (E_RNA) where: Base-Base interactions energy: -196.974 where: short stacking energy: -99.323 Base-Backbone interact. energy: -1.236 local terms energy: -104.982093 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -24.323 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -263.611783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.611783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611783 (E_RNA) where: Base-Base interactions energy: -157.366 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.068 local terms energy: -106.178184 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -20.734 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -190.215327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.215327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.215327 (E_RNA) where: Base-Base interactions energy: -97.959 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.070 local terms energy: -92.186128 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -7.332 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -148.517025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.517025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.517025 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.391 local terms energy: -94.779181 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -11.667 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -485.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820338 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.212 local terms energy: -147.993585 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.008 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -490.381022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.381022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.381022 (E_RNA) where: Base-Base interactions energy: -326.631 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.132 local terms energy: -163.618127 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.106 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -490.808421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808421 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -150.136 Base-Backbone interact. energy: 0.015 local terms energy: -153.862646 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.771 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -412.379153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.379153 (E_RNA) where: Base-Base interactions energy: -271.623 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.708 local terms energy: -140.048365 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -35.638 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -398.097194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.097194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.097194 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -114.302 Base-Backbone interact. energy: -1.248 local terms energy: -125.779310 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -389.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.081687 (E_RNA) where: Base-Base interactions energy: -246.179 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.033 local terms energy: -142.870014 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.270 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -289.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486712 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.527 local terms energy: -111.549487 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -18.057 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -258.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.168155 (E_RNA) where: Base-Base interactions energy: -151.822 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.693 local terms energy: -105.653116 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -17.378 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -139.295513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.295513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295513 (E_RNA) where: Base-Base interactions energy: -46.749 where: short stacking energy: -44.006 Base-Backbone interact. energy: 1.573 local terms energy: -94.119739 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -4.662 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -132.815880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.815880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.815880 (E_RNA) where: Base-Base interactions energy: -37.903 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.551 local terms energy: -94.362548 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: 4.566 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: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -492.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904511 (E_RNA) where: Base-Base interactions energy: -341.019 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.939 local terms energy: -150.946646 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.529 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -487.134580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.134580 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -141.534 Base-Backbone interact. energy: 0.084 local terms energy: -140.748043 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -43.274 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -479.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740187 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.119 local terms energy: -155.054653 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.442 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -419.460298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.460298 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -124.198 Base-Backbone interact. energy: -1.432 local terms energy: -141.511893 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -38.152 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -396.349504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.349504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.349504 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.468 local terms energy: -130.202062 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -31.096 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -376.461034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.461034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.461034 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.132 local terms energy: -119.084212 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -29.626 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -292.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.139709 (E_RNA) where: Base-Base interactions energy: -180.668 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.486 local terms energy: -110.985515 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -19.027 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -260.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.349999 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.032 local terms energy: -91.308159 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -16.544 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -162.458519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.458519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.458519 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -44.128 Base-Backbone interact. energy: -0.128 local terms energy: -92.723446 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -6.431 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -135.982418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.982418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.982418 (E_RNA) where: Base-Base interactions energy: -51.227 where: short stacking energy: -28.238 Base-Backbone interact. energy: -0.042 local terms energy: -84.713223 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: 6.566 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -489.283809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.283809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283809 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.143 local terms energy: -156.515183 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -45.036 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -489.074456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.074456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074456 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.081 local terms energy: -153.689253 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.086 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -477.491788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.491788 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.347 local terms energy: -142.390966 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.231 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -428.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.299176 (E_RNA) where: Base-Base interactions energy: -278.907 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.317 local terms energy: -149.075317 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -38.283 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -410.247270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.247270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.247270 (E_RNA) where: Base-Base interactions energy: -284.502 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.348 local terms energy: -125.396842 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.965 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -290.632507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.632507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.632507 (E_RNA) where: Base-Base interactions energy: -174.578 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.114 local terms energy: -115.940313 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -18.626 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -348.293505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.293505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.293505 (E_RNA) where: Base-Base interactions energy: -231.343 where: short stacking energy: -101.597 Base-Backbone interact. energy: 0.091 local terms energy: -117.041592 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -25.017 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -271.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.125054 (E_RNA) where: Base-Base interactions energy: -168.045 where: short stacking energy: -80.901 Base-Backbone interact. energy: 0.118 local terms energy: -103.198175 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -18.064 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -154.366781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.366781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.366781 (E_RNA) where: Base-Base interactions energy: -71.048 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.280 local terms energy: -83.038281 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -0.701 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -132.740170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.740170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.740170 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.346 local terms energy: -88.847073 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -0.800 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -496.196803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196803 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -140.783 Base-Backbone interact. energy: -1.760 local terms energy: -155.446752 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -41.739 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -490.998974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.998974 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.107 local terms energy: -132.405547 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.149 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -476.533361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.533361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533361 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.066 local terms energy: -144.754443 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -45.282 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -418.613735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.613735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.613735 (E_RNA) where: Base-Base interactions energy: -278.358 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.316 local terms energy: -139.939564 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -37.446 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -394.648311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.648311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.648311 (E_RNA) where: Base-Base interactions energy: -270.670 where: short stacking energy: -122.121 Base-Backbone interact. energy: 0.738 local terms energy: -124.717052 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -27.955 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -296.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.192150 (E_RNA) where: Base-Base interactions energy: -185.759 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.531 local terms energy: -109.902396 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -14.677 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -353.311551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.311551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.311551 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -94.894 Base-Backbone interact. energy: -1.274 local terms energy: -124.021135 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -28.696 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -294.206403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.206403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.206403 (E_RNA) where: Base-Base interactions energy: -201.462 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.487 local terms energy: -92.257393 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -10.229 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -149.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.061187 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -59.233 Base-Backbone interact. energy: 0.645 local terms energy: -87.043127 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: 2.008 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -121.081305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.081305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.081305 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -23.276 Base-Backbone interact. energy: 1.740 local terms energy: -87.806252 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: 5.127 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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -500.056799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056799 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.308 local terms energy: -160.042348 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.540 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -487.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.880361 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.414 local terms energy: -145.839185 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -483.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517884 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -145.008 Base-Backbone interact. energy: 0.213 local terms energy: -150.419333 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -42.479 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -409.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.458860 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.294 local terms energy: -130.151651 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -32.448 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -403.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460231 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -124.915 Base-Backbone interact. energy: -0.295 local terms energy: -135.855759 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -39.118 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -363.608525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.608525 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.736 local terms energy: -126.858526 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -29.261 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -276.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.948089 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.274 local terms energy: -81.562548 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -11.489 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -335.772823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.772823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.772823 (E_RNA) where: Base-Base interactions energy: -221.695 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.715 local terms energy: -113.362192 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -25.899 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -135.059612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.059612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.059612 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -33.912 Base-Backbone interact. energy: 1.153 local terms energy: -80.997230 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: 0.776 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -132.766800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.766800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766800 (E_RNA) where: Base-Base interactions energy: -57.513 where: short stacking energy: -29.607 Base-Backbone interact. energy: -1.046 local terms energy: -74.207459 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: 8.725 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -484.590099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590099 (E_RNA) where: Base-Base interactions energy: -338.320 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.268 local terms energy: -146.002378 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -40.753 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -493.386616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386616 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -152.458 Base-Backbone interact. energy: 0.136 local terms energy: -159.075373 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.468 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -476.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854554 (E_RNA) where: Base-Base interactions energy: -330.945 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.181 local terms energy: -145.728164 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -42.951 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: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -436.615945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.615945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.615945 (E_RNA) where: Base-Base interactions energy: -293.387 where: short stacking energy: -122.794 Base-Backbone interact. energy: -1.210 local terms energy: -142.018316 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.272 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -402.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.329003 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -123.952 Base-Backbone interact. energy: 1.414 local terms energy: -137.380371 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.093 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -387.877480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.877480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.877480 (E_RNA) where: Base-Base interactions energy: -258.257 where: short stacking energy: -116.587 Base-Backbone interact. energy: -1.404 local terms energy: -128.216696 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -36.697 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -334.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546139 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.207 local terms energy: -116.775640 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.087 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -305.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.089621 (E_RNA) where: Base-Base interactions energy: -192.122 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.303 local terms energy: -112.664015 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -19.726 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -149.371841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.371841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.371841 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -46.166 Base-Backbone interact. energy: 0.134 local terms energy: -101.021696 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -1.929 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: 176 Temperature: 1.350000 Total energy: -158.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.283649 (E_RNA) where: Base-Base interactions energy: -63.784 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.764 local terms energy: -93.736181 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -1.189 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -502.047914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.047914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.047914 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.077 local terms energy: -152.473348 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.331 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -493.109370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109370 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -156.865 Base-Backbone interact. energy: -1.013 local terms energy: -145.009977 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.776 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -491.311107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311107 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.443 local terms energy: -146.402306 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -38.103 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -411.916548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.916548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.916548 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.541 local terms energy: -138.404638 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -31.827 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -396.594993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.594993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.594993 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.135 local terms energy: -123.512077 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -32.750 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -393.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.315768 (E_RNA) where: Base-Base interactions energy: -268.689 where: short stacking energy: -104.473 Base-Backbone interact. energy: 0.793 local terms energy: -125.419690 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -26.423 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -340.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208021 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -97.590 Base-Backbone interact. energy: 0.384 local terms energy: -121.524206 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -26.528 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -297.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.151314 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.636 local terms energy: -108.194060 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -17.649 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -144.264339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.264339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.264339 (E_RNA) where: Base-Base interactions energy: -53.491 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.227 local terms energy: -90.545553 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -0.422 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: 177 Temperature: 1.350000 Total energy: -129.364058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364058 (E_RNA) where: Base-Base interactions energy: -55.317 where: short stacking energy: -51.905 Base-Backbone interact. energy: 0.489 local terms energy: -74.535510 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -2.940 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -500.055172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055172 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -146.937 Base-Backbone interact. energy: 0.303 local terms energy: -155.687248 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.761 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -490.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709608 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -157.943 Base-Backbone interact. energy: -1.246 local terms energy: -148.455122 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.848 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -479.827588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827588 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.555 local terms energy: -141.182477 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -33.241 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -418.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.600360 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -119.277 Base-Backbone interact. energy: -0.355 local terms energy: -144.174053 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -32.675 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -399.494355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.494355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.494355 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.093 local terms energy: -131.119075 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -26.840 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -396.540789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540789 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -105.602 Base-Backbone interact. energy: -1.231 local terms energy: -132.332119 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -32.940 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -359.472909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.472909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.472909 (E_RNA) where: Base-Base interactions energy: -247.829 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.263 local terms energy: -111.381134 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -26.350 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: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -318.195277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.195277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.195277 (E_RNA) where: Base-Base interactions energy: -226.989 where: short stacking energy: -96.012 Base-Backbone interact. energy: -1.410 local terms energy: -89.796400 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -21.416 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -161.551855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.551855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.551855 (E_RNA) where: Base-Base interactions energy: -73.580 where: short stacking energy: -58.414 Base-Backbone interact. energy: -0.468 local terms energy: -87.503707 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -6.020 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -129.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.711928 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.802 local terms energy: -80.482808 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -0.106 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -504.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378304 (E_RNA) where: Base-Base interactions energy: -347.781 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.138 local terms energy: -156.458760 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -492.692215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.692215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.692215 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -155.408 Base-Backbone interact. energy: -1.251 local terms energy: -148.954460 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -42.335 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -475.335063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335063 (E_RNA) where: Base-Base interactions energy: -336.074 where: short stacking energy: -132.902 Base-Backbone interact. energy: -1.016 local terms energy: -138.245795 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -32.266 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: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -421.510915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.510915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510915 (E_RNA) where: Base-Base interactions energy: -292.279 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.660 local terms energy: -128.572049 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.301 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -383.458241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.458241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.458241 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.773 local terms energy: -121.888920 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -25.989 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -401.529134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.529134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.529134 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -121.962 Base-Backbone interact. energy: -1.011 local terms energy: -134.572725 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -30.351 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -358.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296413 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -95.514 Base-Backbone interact. energy: 0.018 local terms energy: -115.844984 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.538 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -331.042639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.042639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.042639 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.158 local terms energy: -123.851080 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -24.792 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -176.522737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.522737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.522737 (E_RNA) where: Base-Base interactions energy: -71.760 where: short stacking energy: -58.557 Base-Backbone interact. energy: 2.550 local terms energy: -107.312063 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -10.266 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -145.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170080 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.387 local terms energy: -94.094140 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -3.433 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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -492.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.912475 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.054 local terms energy: -143.275148 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -42.859 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -490.384383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384383 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.003 local terms energy: -160.375875 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.601 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -478.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518361 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.120 local terms energy: -147.168670 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.866 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -424.112380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.112380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.112380 (E_RNA) where: Base-Base interactions energy: -287.817 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.404 local terms energy: -134.891650 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -39.205 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -394.430781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.430781 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.137 local terms energy: -128.838099 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -31.704 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -388.797213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797213 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -109.310 Base-Backbone interact. energy: 1.537 local terms energy: -116.343867 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.483 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -339.569024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.569024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.569024 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.482 local terms energy: -132.200868 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -30.408 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: 180 Temperature: 1.250000 Total energy: -317.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.010467 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.458 local terms energy: -95.943750 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.311 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -146.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.439803 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.336 local terms energy: -100.352348 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -2.449 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: 180 Temperature: 1.350000 Total energy: -140.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.147460 (E_RNA) where: Base-Base interactions energy: -61.027 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.009 local terms energy: -79.111668 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 3.391 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -490.930859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.930859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930859 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -148.379 Base-Backbone interact. energy: -1.357 local terms energy: -148.473286 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -42.555 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -485.723582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.723582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723582 (E_RNA) where: Base-Base interactions energy: -338.154 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.231 local terms energy: -147.338584 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.823 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -477.043802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043802 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -144.577 Base-Backbone interact. energy: -1.352 local terms energy: -139.210924 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.712 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -438.719499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.719499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.719499 (E_RNA) where: Base-Base interactions energy: -291.276 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.144 local terms energy: -147.299125 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -36.743 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -406.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.152674 (E_RNA) where: Base-Base interactions energy: -275.526 where: short stacking energy: -117.255 Base-Backbone interact. energy: -1.678 local terms energy: -128.949223 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -32.361 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: 181 Temperature: 1.150000 Total energy: -379.830238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830238 (E_RNA) where: Base-Base interactions energy: -263.256 where: short stacking energy: -103.028 Base-Backbone interact. energy: 0.700 local terms energy: -117.274182 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -21.335 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -306.859118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.859118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.859118 (E_RNA) where: Base-Base interactions energy: -193.493 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.937 local terms energy: -112.429281 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.601 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -323.423478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423478 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.054 local terms energy: -123.099381 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -28.502 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -138.576144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.576144 (E_RNA) where: Base-Base interactions energy: -47.163 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.861 local terms energy: -90.551561 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -2.728 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -126.217228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.217228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.217228 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -36.948 Base-Backbone interact. energy: -0.423 local terms energy: -79.955549 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: 4.671 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -489.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296457 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.226 local terms energy: -142.746812 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.682 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -482.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800892 (E_RNA) where: Base-Base interactions energy: -337.259 where: short stacking energy: -155.059 Base-Backbone interact. energy: 1.590 local terms energy: -147.131280 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.712 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -480.493655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.493655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493655 (E_RNA) where: Base-Base interactions energy: -336.430 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.121 local terms energy: -143.943424 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -46.083 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -403.901439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.901439 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.189 local terms energy: -131.039979 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -28.428 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -406.975016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.975016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.975016 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.825 local terms energy: -140.050472 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -35.375 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -395.406455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.406455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.406455 (E_RNA) where: Base-Base interactions energy: -266.429 where: short stacking energy: -124.975 Base-Backbone interact. energy: -1.020 local terms energy: -127.957642 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -33.321 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -347.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211873 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.541 local terms energy: -112.592086 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -26.510 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -250.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.175093 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -79.455 Base-Backbone interact. energy: -1.144 local terms energy: -90.737277 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -147.209672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.209672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.209672 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -44.266 Base-Backbone interact. energy: 1.034 local terms energy: -97.185011 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 0.670 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -143.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.831519 (E_RNA) where: Base-Base interactions energy: -59.139 where: short stacking energy: -44.955 Base-Backbone interact. energy: -1.572 local terms energy: -83.120903 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: 2.303 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -495.978438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978438 (E_RNA) where: Base-Base interactions energy: -343.670 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.018 local terms energy: -152.289509 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -40.960 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -496.260484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.260484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260484 (E_RNA) where: Base-Base interactions energy: -346.820 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.360 local terms energy: -149.080829 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -43.847 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -471.617499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.617499 (E_RNA) where: Base-Base interactions energy: -328.646 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.369 local terms energy: -142.602414 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -43.146 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -424.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345286 (E_RNA) where: Base-Base interactions energy: -279.375 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.039 local terms energy: -144.931096 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -39.109 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -412.935294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.935294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.935294 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -126.765 Base-Backbone interact. energy: -1.807 local terms energy: -142.710555 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -381.565743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.565743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.565743 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -106.144 Base-Backbone interact. energy: 0.039 local terms energy: -123.106277 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -26.796 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -337.990686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990686 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.349 local terms energy: -113.416316 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -19.637 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -313.478506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478506 (E_RNA) where: Base-Base interactions energy: -205.394 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.620 local terms energy: -107.463827 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -17.625 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -157.596218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.596218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.596218 (E_RNA) where: Base-Base interactions energy: -77.283 where: short stacking energy: -35.546 Base-Backbone interact. energy: -1.039 local terms energy: -79.273784 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 2.013 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -154.094901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.094901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.094901 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -55.506 Base-Backbone interact. energy: 0.274 local terms energy: -96.236304 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -5.334 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -489.733621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.733621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.733621 (E_RNA) where: Base-Base interactions energy: -340.280 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.638 local terms energy: -148.815720 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.178 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: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -485.683014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683014 (E_RNA) where: Base-Base interactions energy: -343.321 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.184 local terms energy: -142.178289 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.197 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -469.385283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.385283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385283 (E_RNA) where: Base-Base interactions energy: -327.522 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.116 local terms energy: -141.746645 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.489 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -427.491099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.491099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491099 (E_RNA) where: Base-Base interactions energy: -286.746 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.051 local terms energy: -140.693657 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.536 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -428.215040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.215040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.215040 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.169 local terms energy: -142.038262 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.767 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -403.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358177 (E_RNA) where: Base-Base interactions energy: -266.249 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.325 local terms energy: -136.783599 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -37.222 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -340.827495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827495 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -87.576 Base-Backbone interact. energy: -1.073 local terms energy: -108.169820 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -18.478 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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -314.936201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.936201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.936201 (E_RNA) where: Base-Base interactions energy: -211.525 where: short stacking energy: -100.449 Base-Backbone interact. energy: -2.055 local terms energy: -101.355736 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -17.773 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -139.106399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.106399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.106399 (E_RNA) where: Base-Base interactions energy: -58.319 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.440 local terms energy: -80.347435 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -0.054 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -146.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.306711 (E_RNA) where: Base-Base interactions energy: -53.962 where: short stacking energy: -42.483 Base-Backbone interact. energy: 0.399 local terms energy: -92.743932 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 4.197 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -497.518630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.518630 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.347 local terms energy: -152.399682 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -487.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936692 (E_RNA) where: Base-Base interactions energy: -341.453 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.035 local terms energy: -146.449284 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -45.277 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -478.456811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.456811 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -130.798 Base-Backbone interact. energy: -0.176 local terms energy: -146.156522 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -41.444 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -430.533048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.533048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.533048 (E_RNA) where: Base-Base interactions energy: -293.761 where: short stacking energy: -133.136 Base-Backbone interact. energy: 1.071 local terms energy: -137.842916 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.449 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -404.224288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.224288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.224288 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -126.256 Base-Backbone interact. energy: -0.119 local terms energy: -134.169156 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -32.703 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -412.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.382522 (E_RNA) where: Base-Base interactions energy: -277.704 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.738 local terms energy: -133.940766 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -33.874 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -376.672696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672696 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.599 local terms energy: -129.622819 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -32.491 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -334.830770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.830770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.830770 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -88.588 Base-Backbone interact. energy: -1.211 local terms energy: -113.506042 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -22.823 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: 185 Temperature: 1.300000 Total energy: -148.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.202074 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.191 local terms energy: -87.974655 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -1.766 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -133.295132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295132 (E_RNA) where: Base-Base interactions energy: -48.721 where: short stacking energy: -45.504 Base-Backbone interact. energy: -1.056 local terms energy: -83.518690 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -0.448 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -495.803824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.803824 (E_RNA) where: Base-Base interactions energy: -337.030 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.597 local terms energy: -158.176706 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.604 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -489.741831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.741831 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -145.973 Base-Backbone interact. energy: -0.134 local terms energy: -145.428576 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -42.886 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -477.725914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725914 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.309 local terms energy: -146.031786 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -41.417 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -423.978924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.978924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.978924 (E_RNA) where: Base-Base interactions energy: -289.105 where: short stacking energy: -130.005 Base-Backbone interact. energy: -1.052 local terms energy: -133.821019 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.294 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -408.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.956432 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.128 local terms energy: -133.240380 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.677 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -383.792922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.792922 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.322 local terms energy: -128.656237 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.772 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -365.333934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333934 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.182 local terms energy: -131.306823 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -29.061 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -352.186022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.186022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.186022 (E_RNA) where: Base-Base interactions energy: -222.998 where: short stacking energy: -87.629 Base-Backbone interact. energy: 0.630 local terms energy: -129.818368 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -28.164 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -142.114244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.114244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.114244 (E_RNA) where: Base-Base interactions energy: -56.511 where: short stacking energy: -44.624 Base-Backbone interact. energy: 1.031 local terms energy: -86.634082 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -1.657 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.936681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.936681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.936681 (E_RNA) where: Base-Base interactions energy: -51.697 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.136 local terms energy: -72.103522 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -1.444 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -484.893395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.893395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893395 (E_RNA) where: Base-Base interactions energy: -337.988 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.387 local terms energy: -146.518916 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -44.996 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -492.841440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.841440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841440 (E_RNA) where: Base-Base interactions energy: -348.411 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.252 local terms energy: -144.179215 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.931 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -480.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188352 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.094 local terms energy: -140.262532 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -43.394 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -430.269687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.269687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.269687 (E_RNA) where: Base-Base interactions energy: -295.388 where: short stacking energy: -139.337 Base-Backbone interact. energy: -1.266 local terms energy: -133.615739 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.052 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -381.786599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.786599 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.614 local terms energy: -133.703378 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.150000 Total energy: -383.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.078885 (E_RNA) where: Base-Base interactions energy: -258.036 where: short stacking energy: -125.279 Base-Backbone interact. energy: 0.559 local terms energy: -125.601937 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.467 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: 187 Temperature: 1.200000 Total energy: -332.929493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929493 (E_RNA) where: Base-Base interactions energy: -220.117 where: short stacking energy: -96.461 Base-Backbone interact. energy: 0.821 local terms energy: -113.634230 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -20.959 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -341.486487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.486487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.486487 (E_RNA) where: Base-Base interactions energy: -221.642 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.262 local terms energy: -119.582200 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -24.194 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -145.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.304771 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.685 local terms energy: -75.074513 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: 1.815 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -134.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224230 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -37.632 Base-Backbone interact. energy: 2.080 local terms energy: -84.691607 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 0.216 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: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -492.495779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495779 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.983 local terms energy: -153.187727 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -39.604 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -484.896929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.896929 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -149.877 Base-Backbone interact. energy: 0.338 local terms energy: -155.768965 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.590 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -483.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056809 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.346 local terms energy: -148.836893 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.311 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -404.182772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.182772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.182772 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -118.680 Base-Backbone interact. energy: -1.077 local terms energy: -127.812624 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -29.783 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -415.330871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.330871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330871 (E_RNA) where: Base-Base interactions energy: -286.141 where: short stacking energy: -134.075 Base-Backbone interact. energy: 0.312 local terms energy: -129.502068 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -38.273 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -392.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.487160 (E_RNA) where: Base-Base interactions energy: -271.288 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.618 local terms energy: -120.581652 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.058 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -358.230118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230118 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -104.597 Base-Backbone interact. energy: -1.318 local terms energy: -117.027558 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -24.518 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: 188 Temperature: 1.250000 Total energy: -364.266131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.266131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266131 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -111.954 Base-Backbone interact. energy: -1.063 local terms energy: -119.547633 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -33.229 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -141.500477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.500477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.500477 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -47.501 Base-Backbone interact. energy: 2.459 local terms energy: -79.350232 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -18.558 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -139.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.619159 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.187 local terms energy: -82.451228 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 0.903 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -490.542068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542068 (E_RNA) where: Base-Base interactions energy: -338.930 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.432 local terms energy: -151.180301 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.588 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: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -488.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282717 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.023 local terms energy: -158.927098 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -45.424 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -473.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572857 (E_RNA) where: Base-Base interactions energy: -332.850 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.080 local terms energy: -140.642679 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -41.151 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -451.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.305060 (E_RNA) where: Base-Base interactions energy: -305.353 where: short stacking energy: -151.359 Base-Backbone interact. energy: 0.209 local terms energy: -146.161292 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -43.953 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: 189 Temperature: 1.100000 Total energy: -404.989472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.989472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.989472 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.039 local terms energy: -144.329665 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.392 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -397.169825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.169825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.169825 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.901 local terms energy: -123.742049 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -30.384 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -383.334263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334263 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.953 local terms energy: -131.125443 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.998 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -366.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.097307 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.663 local terms energy: -123.261581 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -32.616 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -130.098181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.098181 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -40.118 Base-Backbone interact. energy: 0.085 local terms energy: -84.577148 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -0.881 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.582941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.582941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.582941 (E_RNA) where: Base-Base interactions energy: -52.221 where: short stacking energy: -39.475 Base-Backbone interact. energy: 2.090 local terms energy: -79.451648 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: 0.277 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -500.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618561 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.005 local terms energy: -149.960223 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -45.868 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -490.810726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.810726 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.086 local terms energy: -142.868304 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.528 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -490.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621415 (E_RNA) where: Base-Base interactions energy: -336.169 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.124 local terms energy: -154.329006 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -41.187 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -430.539588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.539588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539588 (E_RNA) where: Base-Base interactions energy: -288.022 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.188 local terms energy: -142.329476 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.049 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -402.438852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.438852 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -114.223 Base-Backbone interact. energy: -1.305 local terms energy: -131.767790 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -30.209 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -390.825335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.825335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.825335 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.474 local terms energy: -122.263333 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -27.149 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -385.941423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.941423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941423 (E_RNA) where: Base-Base interactions energy: -267.859 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.584 local terms energy: -117.498559 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.076 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -360.878714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.878714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.878714 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -108.959 Base-Backbone interact. energy: -1.042 local terms energy: -110.098487 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -24.670 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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -148.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.625531 (E_RNA) where: Base-Base interactions energy: -59.430 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.039 local terms energy: -89.156854 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -2.510 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -127.561439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.561439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.561439 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -58.645 Base-Backbone interact. energy: -1.041 local terms energy: -67.874909 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -3.868 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -505.188877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.188877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188877 (E_RNA) where: Base-Base interactions energy: -345.648 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.826 local terms energy: -158.714842 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -45.351 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -489.451339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451339 (E_RNA) where: Base-Base interactions energy: -336.781 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.099 local terms energy: -152.571240 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -40.534 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -477.161987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.161987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.161987 (E_RNA) where: Base-Base interactions energy: -334.715 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.526 local terms energy: -141.920231 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -33.287 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -439.196223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.196223 (E_RNA) where: Base-Base interactions energy: -305.663 where: short stacking energy: -132.420 Base-Backbone interact. energy: -1.202 local terms energy: -132.330787 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.750 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -390.492952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.492952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492952 (E_RNA) where: Base-Base interactions energy: -270.630 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.208 local terms energy: -119.654798 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -32.074 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -373.949584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.949584 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.052 local terms energy: -125.039558 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -30.986 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -392.455127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.455127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455127 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -108.572 Base-Backbone interact. energy: -1.577 local terms energy: -129.182733 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.623 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -344.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.112045 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -88.084 Base-Backbone interact. energy: 0.198 local terms energy: -112.099439 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -17.940 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -137.671987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.671987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.671987 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.549 local terms energy: -90.442134 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -3.103 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -128.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.851102 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -46.581 Base-Backbone interact. energy: 0.671 local terms energy: -81.063357 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -1.283 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -495.378049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378049 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.175 local terms energy: -151.685637 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -40.969 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -487.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.503987 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.410 local terms energy: -153.070801 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -482.720696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720696 (E_RNA) where: Base-Base interactions energy: -342.746 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.167 local terms energy: -139.807691 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -41.566 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -408.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.865767 (E_RNA) where: Base-Base interactions energy: -273.443 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.277 local terms energy: -135.145773 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -31.018 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -395.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.178394 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -123.876 Base-Backbone interact. energy: 0.418 local terms energy: -132.751908 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -34.082 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -363.560137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.560137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.560137 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.314 local terms energy: -120.057339 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -33.173 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -370.904868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.904868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.904868 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -102.156 Base-Backbone interact. energy: 0.379 local terms energy: -114.093362 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -24.127 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: 192 Temperature: 1.250000 Total energy: -348.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134117 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.392 local terms energy: -128.948622 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -26.828 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -143.202555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.202555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.202555 (E_RNA) where: Base-Base interactions energy: -51.391 where: short stacking energy: -38.312 Base-Backbone interact. energy: -2.144 local terms energy: -89.667783 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: 1.996 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -142.517494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.517494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.517494 (E_RNA) where: Base-Base interactions energy: -56.985 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.210 local terms energy: -85.321623 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -4.905 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -495.041512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041512 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.111 local terms energy: -148.960486 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.752 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -480.741887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.741887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.741887 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.167 local terms energy: -150.576449 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -41.675 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -483.533400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.533400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.533400 (E_RNA) where: Base-Base interactions energy: -331.059 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.959 local terms energy: -150.514950 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.999 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -414.829417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.829417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.829417 (E_RNA) where: Base-Base interactions energy: -273.513 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.053 local terms energy: -141.263319 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -36.466 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -403.361715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.361715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361715 (E_RNA) where: Base-Base interactions energy: -280.175 where: short stacking energy: -133.065 Base-Backbone interact. energy: -1.152 local terms energy: -122.034463 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -37.006 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: 193 Temperature: 1.150000 Total energy: -402.238781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.238781 (E_RNA) where: Base-Base interactions energy: -274.862 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.709 local terms energy: -126.668427 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.799 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -390.432151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.432151 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -115.185 Base-Backbone interact. energy: 0.757 local terms energy: -120.488920 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -28.963 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -336.330701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.330701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330701 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -95.400 Base-Backbone interact. energy: -1.285 local terms energy: -116.184569 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -22.339 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -153.534296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.534296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.534296 (E_RNA) where: Base-Base interactions energy: -61.932 where: short stacking energy: -55.403 Base-Backbone interact. energy: 0.079 local terms energy: -91.681231 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -13.966 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -135.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108354 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -43.404 Base-Backbone interact. energy: 0.487 local terms energy: -80.609230 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -9.459 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -493.977421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.977421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977421 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.451 local terms energy: -154.534602 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -44.235 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -486.757185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.757185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757185 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.279 local terms energy: -144.795899 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.994 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -499.605810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605810 (E_RNA) where: Base-Base interactions energy: -345.433 where: short stacking energy: -153.775 Base-Backbone interact. energy: -1.514 local terms energy: -152.658418 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -41.000 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -407.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.161411 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.085 local terms energy: -141.074624 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -29.881 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -409.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.337797 (E_RNA) where: Base-Base interactions energy: -271.307 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.764 local terms energy: -137.266865 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.541 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -366.008119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.008119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.008119 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -101.793 Base-Backbone interact. energy: 0.575 local terms energy: -116.485484 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -22.660 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -348.042230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042230 (E_RNA) where: Base-Base interactions energy: -232.469 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.385 local terms energy: -115.187862 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -19.825 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -342.012089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012089 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -100.770 Base-Backbone interact. energy: 0.376 local terms energy: -118.815684 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.880 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: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -177.598302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.598302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.598302 (E_RNA) where: Base-Base interactions energy: -86.298 where: short stacking energy: -61.114 Base-Backbone interact. energy: 0.439 local terms energy: -91.739327 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -5.383 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -144.407636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.407636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.407636 (E_RNA) where: Base-Base interactions energy: -58.961 where: short stacking energy: -36.454 Base-Backbone interact. energy: -0.210 local terms energy: -85.237183 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: 6.064 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -489.863004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863004 (E_RNA) where: Base-Base interactions energy: -329.768 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.166 local terms energy: -159.929151 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -39.451 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -486.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883095 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.442 local terms energy: -154.033611 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -41.709 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -480.775741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775741 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -136.777 Base-Backbone interact. energy: -1.302 local terms energy: -147.495973 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -443.314874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.314874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.314874 (E_RNA) where: Base-Base interactions energy: -299.828 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.385 local terms energy: -143.101456 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.803 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -408.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787134 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -128.730 Base-Backbone interact. energy: 1.631 local terms energy: -140.968329 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -31.543 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -401.364581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.364581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.364581 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.365 local terms energy: -120.579968 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -33.041 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -418.447894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.447894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.447894 (E_RNA) where: Base-Base interactions energy: -281.444 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.098 local terms energy: -136.906161 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.975 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -375.897254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897254 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.736 local terms energy: -118.713617 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -31.553 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -150.940010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.940010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.940010 (E_RNA) where: Base-Base interactions energy: -58.729 where: short stacking energy: -44.972 Base-Backbone interact. energy: -0.500 local terms energy: -91.710296 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -1.977 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -183.245599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.245599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.245599 (E_RNA) where: Base-Base interactions energy: -86.735 where: short stacking energy: -44.185 Base-Backbone interact. energy: -1.288 local terms energy: -95.222432 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -3.443 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -488.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756971 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.727 local terms energy: -152.902412 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.966 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -482.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912582 (E_RNA) where: Base-Base interactions energy: -345.906 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.203 local terms energy: -136.803784 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.227 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -471.029260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029260 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -137.555 Base-Backbone interact. energy: -1.317 local terms energy: -146.899019 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -42.675 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -444.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.270111 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.992 local terms energy: -135.704420 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.562 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -404.595498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.595498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.595498 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.672 local terms energy: -133.652639 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -28.813 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: 196 Temperature: 1.150000 Total energy: -371.192578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.192578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.192578 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.210 local terms energy: -133.327388 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -29.989 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -374.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946798 (E_RNA) where: Base-Base interactions energy: -252.903 where: short stacking energy: -103.330 Base-Backbone interact. energy: 0.560 local terms energy: -122.603877 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -28.511 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -380.593109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.593109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.593109 (E_RNA) where: Base-Base interactions energy: -252.225 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.423 local terms energy: -127.944477 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -29.270 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: 196 Temperature: 1.300000 Total energy: -192.329589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.329589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.329589 (E_RNA) where: Base-Base interactions energy: -101.030 where: short stacking energy: -61.369 Base-Backbone interact. energy: 1.702 local terms energy: -93.001163 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -14.162 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -132.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.215486 (E_RNA) where: Base-Base interactions energy: -49.721 where: short stacking energy: -46.790 Base-Backbone interact. energy: 0.219 local terms energy: -82.714165 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -5.670 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -493.673740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673740 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.476 local terms energy: -142.091646 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.057 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -482.489164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.489164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.489164 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.096 local terms energy: -137.679736 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.988 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: 197 Temperature: 1.000000 Total energy: -481.431794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.431794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.431794 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.639 local terms energy: -146.353532 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.316 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: 197 Temperature: 1.050000 Total energy: -452.594687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594687 (E_RNA) where: Base-Base interactions energy: -307.766 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.184 local terms energy: -144.644588 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -38.664 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -399.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.589289 (E_RNA) where: Base-Base interactions energy: -261.631 where: short stacking energy: -121.171 Base-Backbone interact. energy: -2.187 local terms energy: -135.771319 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -35.645 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -398.237203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237203 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.292 local terms energy: -132.408784 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -37.169 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -360.316859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.316859 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -111.648 Base-Backbone interact. energy: 0.737 local terms energy: -116.280473 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.955 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -366.772565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.772565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.772565 (E_RNA) where: Base-Base interactions energy: -236.175 where: short stacking energy: -107.470 Base-Backbone interact. energy: -2.189 local terms energy: -128.408332 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.005 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: 197 Temperature: 1.300000 Total energy: -206.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.908442 (E_RNA) where: Base-Base interactions energy: -117.431 where: short stacking energy: -73.020 Base-Backbone interact. energy: 0.987 local terms energy: -90.464531 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -20.457 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -139.059701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.059701 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -44.580 Base-Backbone interact. energy: -0.415 local terms energy: -90.280400 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -5.816 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -499.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462608 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.218 local terms energy: -159.454774 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -43.758 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -494.104031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.104031 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.273 local terms energy: -140.279376 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -42.632 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -476.118188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.118188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118188 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.111 local terms energy: -140.133916 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.922 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -455.581175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.581175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.581175 (E_RNA) where: Base-Base interactions energy: -315.105 where: short stacking energy: -141.340 Base-Backbone interact. energy: -1.279 local terms energy: -139.196957 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -45.227 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -411.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.866493 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -124.413 Base-Backbone interact. energy: 1.730 local terms energy: -144.799070 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.627 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -379.843065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.843065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843065 (E_RNA) where: Base-Base interactions energy: -254.710 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.316 local terms energy: -124.817813 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -30.221 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -363.470695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.470695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.470695 (E_RNA) where: Base-Base interactions energy: -244.115 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.733 local terms energy: -118.622772 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -24.955 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -373.752437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.752437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.752437 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.573 local terms energy: -116.851293 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -29.847 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: 198 Temperature: 1.300000 Total energy: -218.794772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.794772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.794772 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -68.440 Base-Backbone interact. energy: 1.057 local terms energy: -99.989806 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -13.807 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: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -133.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.373621 (E_RNA) where: Base-Base interactions energy: -46.146 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.721 local terms energy: -86.507133 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 2.663 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -498.375759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.375759 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.369 local terms energy: -156.663414 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -44.951 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -489.284824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284824 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -147.715 Base-Backbone interact. energy: -1.141 local terms energy: -147.485760 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -40.863 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -477.888803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.888803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.888803 (E_RNA) where: Base-Base interactions energy: -330.975 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.812 local terms energy: -146.102502 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -48.480 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: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -439.656929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.656929 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -141.727 Base-Backbone interact. energy: 1.350 local terms energy: -141.381745 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.760 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: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -404.318867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.318867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318867 (E_RNA) where: Base-Base interactions energy: -272.480 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.295 local terms energy: -131.544017 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.302 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -391.737794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.737794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737794 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.733 local terms energy: -136.053344 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -32.971 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -373.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.398314 (E_RNA) where: Base-Base interactions energy: -257.350 where: short stacking energy: -103.733 Base-Backbone interact. energy: 0.063 local terms energy: -116.110657 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -28.732 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -361.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.963788 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.004 local terms energy: -127.219312 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -10.925 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -179.463108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.463108 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.593 local terms energy: -82.789345 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: 2.084 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -141.614170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.614170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.614170 (E_RNA) where: Base-Base interactions energy: -63.832 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.728 local terms energy: -77.054307 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 1.141 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -497.898734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898734 (E_RNA) where: Base-Base interactions energy: -339.718 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.110 local terms energy: -158.071312 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.808 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -498.012139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012139 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.116 local terms energy: -145.881039 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -34.942 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -493.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.861385 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.077 local terms energy: -162.618670 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -429.466520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.466520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466520 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.306 local terms energy: -138.945060 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.760 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -386.931987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.931987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.931987 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -115.522 Base-Backbone interact. energy: 0.373 local terms energy: -117.799730 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -28.433 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -413.499860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.499860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.499860 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.071 local terms energy: -139.254842 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -40.438 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -369.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.008334 (E_RNA) where: Base-Base interactions energy: -252.080 where: short stacking energy: -102.244 Base-Backbone interact. energy: -0.618 local terms energy: -116.310468 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -24.585 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -356.642289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.642289 (E_RNA) where: Base-Base interactions energy: -252.436 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.226 local terms energy: -103.980066 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -27.329 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -212.062267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.062267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.062267 (E_RNA) where: Base-Base interactions energy: -118.500 where: short stacking energy: -61.910 Base-Backbone interact. energy: -0.227 local terms energy: -93.334411 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -8.724 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -137.692682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.692682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.692682 (E_RNA) where: Base-Base interactions energy: -46.771 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.152 local terms energy: -90.770001 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -3.163 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -499.703627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.703627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703627 (E_RNA) where: Base-Base interactions energy: -340.028 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.789 local terms energy: -158.887033 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -44.915 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -483.922854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.922854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922854 (E_RNA) where: Base-Base interactions energy: -336.863 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.963 local terms energy: -146.097467 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.901 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: 201 Temperature: 1.000000 Total energy: -491.955204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.955204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.955204 (E_RNA) where: Base-Base interactions energy: -346.827 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.492 local terms energy: -144.635929 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -455.406632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.406632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406632 (E_RNA) where: Base-Base interactions energy: -313.871 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.999 local terms energy: -140.537281 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.188 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -423.504084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.504084 (E_RNA) where: Base-Base interactions energy: -294.369 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.362 local terms energy: -128.773179 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -397.306451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.306451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306451 (E_RNA) where: Base-Base interactions energy: -264.753 where: short stacking energy: -124.212 Base-Backbone interact. energy: -1.288 local terms energy: -131.266107 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.012 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -374.335985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.335985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.335985 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.670 local terms energy: -130.372336 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -32.229 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -361.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.835814 (E_RNA) where: Base-Base interactions energy: -244.243 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.939 local terms energy: -116.653446 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -22.503 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -199.580667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580667 (E_RNA) where: Base-Base interactions energy: -105.746 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.394 local terms energy: -93.440557 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -4.905 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -125.724193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.724193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.724193 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.554 local terms energy: -76.684466 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: 0.815 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -499.126833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126833 (E_RNA) where: Base-Base interactions energy: -348.546 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.101 local terms energy: -150.479671 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -44.940 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -490.981187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.981187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.981187 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.105 local terms energy: -137.385791 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.945 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -483.667523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.667523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667523 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.434 local terms energy: -148.988676 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -46.557 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -437.722038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.722038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.722038 (E_RNA) where: Base-Base interactions energy: -302.323 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.112 local terms energy: -135.287439 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -401.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.772533 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.018 local terms energy: -133.368102 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.319 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -386.336198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.336198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.336198 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -118.455 Base-Backbone interact. energy: 0.220 local terms energy: -118.757950 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -28.253 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -379.753159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.753159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753159 (E_RNA) where: Base-Base interactions energy: -242.541 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.045 local terms energy: -137.167456 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.800 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -362.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886086 (E_RNA) where: Base-Base interactions energy: -244.124 where: short stacking energy: -112.558 Base-Backbone interact. energy: 0.299 local terms energy: -119.061200 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -27.957 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -220.913278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.913278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913278 (E_RNA) where: Base-Base interactions energy: -115.108 where: short stacking energy: -71.327 Base-Backbone interact. energy: -0.493 local terms energy: -105.312148 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -14.851 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -121.618045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.618045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.618045 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -27.426 Base-Backbone interact. energy: -1.323 local terms energy: -80.514327 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: 10.731 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -499.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223759 (E_RNA) where: Base-Base interactions energy: -341.564 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.710 local terms energy: -156.950033 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -43.436 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -495.177067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.177067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177067 (E_RNA) where: Base-Base interactions energy: -340.685 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.025 local terms energy: -154.467486 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.135 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -479.001748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.001748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.001748 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.098 local terms energy: -150.446976 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -439.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.425343 (E_RNA) where: Base-Base interactions energy: -294.781 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.220 local terms energy: -144.423606 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.211 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -391.411995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.411995 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.824 local terms energy: -129.404687 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -32.984 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -387.110353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.110353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.110353 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -115.225 Base-Backbone interact. energy: 1.119 local terms energy: -132.311546 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -30.969 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -381.804755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804755 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.322 local terms energy: -126.903748 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -32.541 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -357.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460889 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -102.606 Base-Backbone interact. energy: 0.524 local terms energy: -119.010571 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -25.548 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -227.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.815104 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.866 local terms energy: -90.064902 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -12.803 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -143.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.292603 (E_RNA) where: Base-Base interactions energy: -62.125 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.582 local terms energy: -80.585384 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -4.969 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -500.078844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.078844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078844 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.593 local terms energy: -149.745025 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -43.210 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -493.295758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295758 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.239 local terms energy: -147.230479 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -43.516 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -446.303448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.303448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.303448 (E_RNA) where: Base-Base interactions energy: -301.137 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.210 local terms energy: -144.956585 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -37.806 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -471.456735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.456735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.456735 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.129 local terms energy: -140.702549 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.415 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -386.921131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.921131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.921131 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.112 local terms energy: -131.066193 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -27.637 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -394.190691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.190691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190691 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.555 local terms energy: -123.937307 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -31.230 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -389.948942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.948942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.948942 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.959 local terms energy: -126.314104 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -33.313 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -370.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974131 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.384 local terms energy: -116.903165 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.480 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -234.117809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.117809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.117809 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.040 local terms energy: -98.669615 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: 3.291 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -141.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852271 (E_RNA) where: Base-Base interactions energy: -62.580 where: short stacking energy: -52.431 Base-Backbone interact. energy: 1.446 local terms energy: -80.718647 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: 0.833 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: 205 Temperature: 0.900000 Total energy: -495.285727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285727 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.037 local terms energy: -154.804894 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -43.471 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -487.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.362641 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.693 local terms energy: -159.555627 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.441 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -448.424116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.424116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.424116 (E_RNA) where: Base-Base interactions energy: -295.275 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.324 local terms energy: -152.825805 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_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: 205 Temperature: 1.050000 Total energy: -467.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.886824 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.190 local terms energy: -141.864923 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.153 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -388.615176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.615176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.615176 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.710 local terms energy: -122.609515 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -37.272 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -381.150303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.150303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.150303 (E_RNA) where: Base-Base interactions energy: -262.627 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.365 local terms energy: -118.157750 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -27.995 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -364.151384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.151384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.151384 (E_RNA) where: Base-Base interactions energy: -237.759 where: short stacking energy: -110.235 Base-Backbone interact. energy: 0.945 local terms energy: -127.337962 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -28.420 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -381.036423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036423 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -107.124 Base-Backbone interact. energy: 0.392 local terms energy: -128.443045 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.054 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -185.471109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471109 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.864 local terms energy: -80.689404 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -2.658 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -143.366115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.366115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.366115 (E_RNA) where: Base-Base interactions energy: -53.337 where: short stacking energy: -43.021 Base-Backbone interact. energy: 1.219 local terms energy: -91.247901 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -3.715 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: 206 Temperature: 0.900000 Total energy: -501.365985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365985 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.846 local terms energy: -147.711774 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -43.907 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: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -491.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.955603 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.622 local terms energy: -146.108279 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -476.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838698 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.511 local terms energy: -139.002507 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -36.740 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -435.522523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.522523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.522523 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -132.602 Base-Backbone interact. energy: -1.082 local terms energy: -133.477554 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -33.384 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -410.639351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639351 (E_RNA) where: Base-Base interactions energy: -272.210 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.478 local terms energy: -137.951222 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.451 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -386.405271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405271 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -124.628 Base-Backbone interact. energy: 1.658 local terms energy: -118.695818 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -31.158 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -399.362159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.362159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.362159 (E_RNA) where: Base-Base interactions energy: -265.170 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.227 local terms energy: -133.964873 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.513 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -357.370136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370136 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -102.957 Base-Backbone interact. energy: -1.351 local terms energy: -114.889833 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -24.386 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -216.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.984262 (E_RNA) where: Base-Base interactions energy: -118.426 where: short stacking energy: -65.740 Base-Backbone interact. energy: -1.242 local terms energy: -97.316343 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -9.879 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -145.675393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.675393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.675393 (E_RNA) where: Base-Base interactions energy: -53.143 where: short stacking energy: -39.527 Base-Backbone interact. energy: 0.084 local terms energy: -92.616227 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: 0.409 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -492.893987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.893987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.893987 (E_RNA) where: Base-Base interactions energy: -345.986 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.443 local terms energy: -146.465604 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -40.125 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -489.126332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.126332 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.122 local terms energy: -135.901151 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.284 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -472.531026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.531026 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.258 local terms energy: -141.469373 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -41.328 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -413.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.132015 (E_RNA) where: Base-Base interactions energy: -283.882 where: short stacking energy: -139.676 Base-Backbone interact. energy: 1.060 local terms energy: -130.309196 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.540 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -400.825196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825196 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.124 local terms energy: -129.178874 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.114 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -385.653497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.653497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.653497 (E_RNA) where: Base-Base interactions energy: -258.112 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.268 local terms energy: -127.273191 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -35.400 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -368.361564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361564 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.473 local terms energy: -122.874462 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -35.591 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -345.208386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.208386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.208386 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.163 local terms energy: -130.321669 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.234 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -195.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450966 (E_RNA) where: Base-Base interactions energy: -94.965 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.331 local terms energy: -100.154850 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -2.832 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -131.431612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.431612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.431612 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -34.487 Base-Backbone interact. energy: 0.096 local terms energy: -77.038717 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -4.215 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -489.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748105 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -143.070 Base-Backbone interact. energy: 0.515 local terms energy: -139.289943 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -35.397 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -489.425990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425990 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -144.728 Base-Backbone interact. energy: -1.247 local terms energy: -146.931102 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -40.960 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -481.023031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023031 (E_RNA) where: Base-Base interactions energy: -332.154 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.113 local terms energy: -148.756597 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -40.501 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -401.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634950 (E_RNA) where: Base-Base interactions energy: -258.185 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.730 local terms energy: -142.719476 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -33.436 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -429.226995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.226995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.226995 (E_RNA) where: Base-Base interactions energy: -293.735 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.232 local terms energy: -135.259489 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.089 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -400.372827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.372827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372827 (E_RNA) where: Base-Base interactions energy: -277.855 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.242 local terms energy: -122.275658 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.892 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -412.729465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.729465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.729465 (E_RNA) where: Base-Base interactions energy: -268.141 where: short stacking energy: -116.444 Base-Backbone interact. energy: 0.072 local terms energy: -144.660259 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.909 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -343.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.766061 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.145 local terms energy: -110.322390 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.403 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -202.595597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.595597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.595597 (E_RNA) where: Base-Base interactions energy: -106.057 where: short stacking energy: -47.081 Base-Backbone interact. energy: -1.240 local terms energy: -95.298160 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -6.295 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -145.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.321043 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.480 local terms energy: -86.553151 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -2.646 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -493.893984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.893984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.893984 (E_RNA) where: Base-Base interactions energy: -353.466 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.441 local terms energy: -139.986097 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -33.892 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -485.195603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.195603 (E_RNA) where: Base-Base interactions energy: -342.488 where: short stacking energy: -144.151 Base-Backbone interact. energy: -1.029 local terms energy: -141.678492 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -43.825 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -479.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817129 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.075 local terms energy: -137.439511 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -41.836 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -413.202607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.202607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.202607 (E_RNA) where: Base-Base interactions energy: -285.367 where: short stacking energy: -116.087 Base-Backbone interact. energy: -1.769 local terms energy: -126.066599 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -32.119 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -391.989715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.989715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989715 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.219 local terms energy: -127.874925 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -29.480 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -394.027471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.027471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027471 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -119.035 Base-Backbone interact. energy: 1.008 local terms energy: -137.992120 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -29.914 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -387.416651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416651 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.235 local terms energy: -123.237603 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -27.485 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -330.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.096316 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.015 local terms energy: -94.923800 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.005 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: 209 Temperature: 1.300000 Total energy: -212.142788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142788 (E_RNA) where: Base-Base interactions energy: -106.587 where: short stacking energy: -57.207 Base-Backbone interact. energy: 0.890 local terms energy: -106.445952 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -10.388 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -123.418929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.418929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.418929 (E_RNA) where: Base-Base interactions energy: -43.549 where: short stacking energy: -37.944 Base-Backbone interact. energy: 2.184 local terms energy: -82.053972 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: 0.881 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -508.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572417 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.072 local terms energy: -155.258334 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -42.478 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -482.469801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.469801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.469801 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.742 local terms energy: -137.649530 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.857 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -472.151379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.151379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.151379 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.088 local terms energy: -141.162114 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -38.409 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -405.313901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313901 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.322 local terms energy: -130.424248 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -33.308 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -401.249070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.249070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.249070 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -116.879 Base-Backbone interact. energy: 1.961 local terms energy: -130.669742 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -33.641 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -377.969915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969915 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.372 local terms energy: -119.154056 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -25.809 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -391.980562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.980562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.980562 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -117.224 Base-Backbone interact. energy: -1.271 local terms energy: -124.971534 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -31.000 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -328.335425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335425 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.761 local terms energy: -110.618688 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -19.098 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -203.886864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886864 (E_RNA) where: Base-Base interactions energy: -111.475 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.290 local terms energy: -92.121919 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -13.717 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -136.233017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.233017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.233017 (E_RNA) where: Base-Base interactions energy: -51.147 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.881 local terms energy: -84.205649 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: 2.774 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -495.531404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531404 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.268 local terms energy: -151.796552 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -39.924 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -480.859451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859451 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -133.754 Base-Backbone interact. energy: -1.996 local terms energy: -148.873019 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -36.757 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -480.359528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.359528 (E_RNA) where: Base-Base interactions energy: -341.002 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.775 local terms energy: -138.581769 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -418.225684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.225684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.225684 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.600 local terms energy: -142.699031 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -33.319 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -390.986575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.986575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986575 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.196 local terms energy: -123.413926 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -30.023 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -379.342775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342775 (E_RNA) where: Base-Base interactions energy: -260.272 where: short stacking energy: -127.394 Base-Backbone interact. energy: -0.066 local terms energy: -119.004576 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -30.680 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -360.335405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.335405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.335405 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.144 local terms energy: -121.523003 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -30.954 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -339.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390254 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.159 local terms energy: -105.996928 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.273 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -221.977413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.977413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.977413 (E_RNA) where: Base-Base interactions energy: -128.707 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.389 local terms energy: -92.881526 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -11.937 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -124.744063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.744063 (E_RNA) where: Base-Base interactions energy: -41.101 where: short stacking energy: -39.880 Base-Backbone interact. energy: -0.332 local terms energy: -83.310782 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -0.438 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -493.973710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973710 (E_RNA) where: Base-Base interactions energy: -341.357 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.683 local terms energy: -151.933217 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.644 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -489.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063859 (E_RNA) where: Base-Base interactions energy: -336.003 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.060 local terms energy: -153.001541 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.410 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -485.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.320902 (E_RNA) where: Base-Base interactions energy: -337.120 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.144 local terms energy: -148.057496 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -36.646 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -418.665038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665038 (E_RNA) where: Base-Base interactions energy: -280.842 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.603 local terms energy: -137.220419 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -35.972 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -404.880633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.880633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.880633 (E_RNA) where: Base-Base interactions energy: -266.990 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.159 local terms energy: -137.731957 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.216 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -380.929870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.929870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.929870 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.220 local terms energy: -135.839787 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -27.589 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -372.513668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.513668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.513668 (E_RNA) where: Base-Base interactions energy: -247.612 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.278 local terms energy: -124.622784 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -35.798 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -339.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.605148 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.419 local terms energy: -120.653664 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -236.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.511781 (E_RNA) where: Base-Base interactions energy: -132.078 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.815 local terms energy: -103.618554 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -10.313 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -147.022673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.022673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.022673 (E_RNA) where: Base-Base interactions energy: -74.425 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.116 local terms energy: -72.482313 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 1.897 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -495.246544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246544 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.216 local terms energy: -147.104556 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -43.419 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -488.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617216 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.091 local terms energy: -134.537384 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -18.507 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -471.505572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.505572 (E_RNA) where: Base-Base interactions energy: -332.070 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.099 local terms energy: -139.337225 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -39.719 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -419.547090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.547090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.547090 (E_RNA) where: Base-Base interactions energy: -287.960 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.167 local terms energy: -131.419976 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.893 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -409.584613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.584613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.584613 (E_RNA) where: Base-Base interactions energy: -278.648 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.343 local terms energy: -130.593179 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -36.575 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -375.907909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.907909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.907909 (E_RNA) where: Base-Base interactions energy: -251.376 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.829 local terms energy: -123.702805 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -29.773 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -378.996480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.996480 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.546 local terms energy: -106.871805 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -8.245 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -36.304 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -338.918398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.918398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.918398 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -85.928 Base-Backbone interact. energy: 0.263 local terms energy: -109.795826 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.991 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -220.188940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188940 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.358 local terms energy: -92.677398 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -4.426 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -134.282463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.282463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.282463 (E_RNA) where: Base-Base interactions energy: -49.130 where: short stacking energy: -47.328 Base-Backbone interact. energy: 0.281 local terms energy: -85.433638 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: 1.518 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: 214 Temperature: 0.900000 Total energy: -493.949353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.949353 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.198 local terms energy: -146.919331 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -481.609007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.609007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.609007 (E_RNA) where: Base-Base interactions energy: -338.665 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.241 local terms energy: -142.703274 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -34.624 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: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -481.310391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310391 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.761 local terms energy: -140.265284 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -39.172 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -423.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.023503 (E_RNA) where: Base-Base interactions energy: -284.935 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.499 local terms energy: -137.589369 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -33.493 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -404.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.243135 (E_RNA) where: Base-Base interactions energy: -276.535 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.449 local terms energy: -127.258825 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -28.492 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -369.837642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.837642 (E_RNA) where: Base-Base interactions energy: -244.937 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.041 local terms energy: -124.859800 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -28.005 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -357.741113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.741113 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -96.565 Base-Backbone interact. energy: 1.161 local terms energy: -106.246882 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -19.243 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -371.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975974 (E_RNA) where: Base-Base interactions energy: -239.792 where: short stacking energy: -104.862 Base-Backbone interact. energy: -0.372 local terms energy: -131.812147 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -31.124 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: 214 Temperature: 1.300000 Total energy: -258.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.532191 (E_RNA) where: Base-Base interactions energy: -144.979 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.357 local terms energy: -113.196065 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -20.317 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -125.523234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.523234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.523234 (E_RNA) where: Base-Base interactions energy: -41.419 where: short stacking energy: -41.254 Base-Backbone interact. energy: -1.038 local terms energy: -83.065427 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -1.770 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -495.281919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281919 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -141.184 Base-Backbone interact. energy: -1.199 local terms energy: -158.071505 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -41.339 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -488.673531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673531 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -135.750 Base-Backbone interact. energy: 0.162 local terms energy: -151.019654 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -41.827 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -486.636436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636436 (E_RNA) where: Base-Base interactions energy: -336.746 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.300 local terms energy: -149.590494 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.000 (S_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: 215 Temperature: 1.050000 Total energy: -432.527968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.527968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.527968 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.764 local terms energy: -135.166576 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -34.271 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: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -406.881293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.881293 (E_RNA) where: Base-Base interactions energy: -271.691 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.402 local terms energy: -134.788453 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -31.525 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -376.452397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452397 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.386 local terms energy: -120.145099 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -28.111 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -377.327321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327321 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.079 local terms energy: -127.951519 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -31.517 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -252.788773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.788773 (E_RNA) where: Base-Base interactions energy: -137.552 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.002 local terms energy: -115.235205 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -21.349 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -357.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.650883 (E_RNA) where: Base-Base interactions energy: -228.537 where: short stacking energy: -104.941 Base-Backbone interact. energy: 1.408 local terms energy: -130.522297 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -32.821 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -133.096331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.096331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.096331 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.677 local terms energy: -74.441391 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: 5.788 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: 216 Temperature: 0.900000 Total energy: -501.590261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.590261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.590261 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.095 local terms energy: -148.368760 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.734 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -475.848467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.848467 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.931 local terms energy: -144.556112 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -45.548 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -474.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.921631 (E_RNA) where: Base-Base interactions energy: -336.074 where: short stacking energy: -148.009 Base-Backbone interact. energy: -1.149 local terms energy: -137.699238 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.281 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -408.235566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.235566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.235566 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.125 local terms energy: -127.038783 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -32.141 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -398.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.638892 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -119.574 Base-Backbone interact. energy: 1.784 local terms energy: -137.000959 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -30.844 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -387.392046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392046 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -100.098 Base-Backbone interact. energy: -1.501 local terms energy: -131.693700 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.898 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -390.888942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888942 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.185 local terms energy: -131.570237 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.098 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -230.607351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.607351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.607351 (E_RNA) where: Base-Base interactions energy: -136.856 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.183 local terms energy: -93.568471 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -7.238 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -353.625052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625052 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.442 local terms energy: -110.372083 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -30.362 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -142.472706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.472706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.472706 (E_RNA) where: Base-Base interactions energy: -49.985 where: short stacking energy: -46.156 Base-Backbone interact. energy: -1.108 local terms energy: -91.379663 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -4.872 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -502.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.341565 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.174 local terms energy: -150.855213 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.601 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -491.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331193 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.687 local terms energy: -150.857304 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.523 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -466.148161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148161 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.292 local terms energy: -138.239832 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -43.223 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -442.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.282556 (E_RNA) where: Base-Base interactions energy: -300.249 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.595 local terms energy: -141.438921 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.423 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -425.329224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.329224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.329224 (E_RNA) where: Base-Base interactions energy: -281.321 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.223 local terms energy: -143.784739 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.552 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -390.970746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970746 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.322 local terms energy: -130.568420 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -29.168 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -375.800986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800986 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.007 local terms energy: -132.666551 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -33.533 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -360.133282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.133282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.133282 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.937 local terms energy: -111.170232 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -24.855 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -226.998757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998757 (E_RNA) where: Base-Base interactions energy: -128.948 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.690 local terms energy: -97.361347 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -14.669 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -180.948763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.948763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.948763 (E_RNA) where: Base-Base interactions energy: -77.972 where: short stacking energy: -47.449 Base-Backbone interact. energy: -0.446 local terms energy: -102.531308 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -3.607 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -509.106251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.106251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106251 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.739 local terms energy: -159.687976 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -42.196 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -499.660790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.660790 (E_RNA) where: Base-Base interactions energy: -344.489 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.041 local terms energy: -155.131009 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.562 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -464.474063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.474063 (E_RNA) where: Base-Base interactions energy: -325.373 where: short stacking energy: -129.243 Base-Backbone interact. energy: -1.236 local terms energy: -137.865193 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -37.300 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: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -443.732309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.732309 (E_RNA) where: Base-Base interactions energy: -293.675 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.145 local terms energy: -149.912504 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.874 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -415.040993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.040993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.040993 (E_RNA) where: Base-Base interactions energy: -277.661 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.204 local terms energy: -137.176660 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -40.226 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -418.601078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.601078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.601078 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -132.053 Base-Backbone interact. energy: 2.780 local terms energy: -139.272899 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -38.943 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -374.564365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564365 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.060 local terms energy: -111.365807 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.374 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -347.879923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879923 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -105.674 Base-Backbone interact. energy: -1.431 local terms energy: -109.897321 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.561 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -224.413650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413650 (E_RNA) where: Base-Base interactions energy: -125.082 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.619 local terms energy: -98.712487 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -8.149 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -128.288231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.288231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.288231 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -47.080 Base-Backbone interact. energy: 0.048 local terms energy: -79.051445 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: 0.865 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -495.664677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664677 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.794 local terms energy: -155.438246 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -42.168 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -488.199080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199080 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.109 local terms energy: -146.853905 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -44.991 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -478.084834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084834 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.312 local terms energy: -144.818738 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.647 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -428.323333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.323333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.323333 (E_RNA) where: Base-Base interactions energy: -288.096 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.268 local terms energy: -139.958488 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.937 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -414.533119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.533119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.533119 (E_RNA) where: Base-Base interactions energy: -274.984 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.109 local terms energy: -139.439851 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.374 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -362.028733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.028733 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.265 local terms energy: -113.076620 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -21.747 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -384.791923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791923 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.581 local terms energy: -129.225645 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.154 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -366.598615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598615 (E_RNA) where: Base-Base interactions energy: -249.202 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.284 local terms energy: -117.112658 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.988 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -219.871575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.871575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.871575 (E_RNA) where: Base-Base interactions energy: -129.943 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.504 local terms energy: -89.425096 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -4.881 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -155.515095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.515095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.515095 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.247 local terms energy: -101.496004 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -10.802 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -496.538460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.538460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538460 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.101 local terms energy: -146.314558 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -40.050 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -486.268858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268858 (E_RNA) where: Base-Base interactions energy: -333.139 where: short stacking energy: -143.403 Base-Backbone interact. energy: -1.177 local terms energy: -151.953209 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -42.570 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -480.543817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543817 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.217 local terms energy: -146.715440 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -35.762 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -432.276106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.276106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.276106 (E_RNA) where: Base-Base interactions energy: -291.072 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.146 local terms energy: -141.057767 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -16.862 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -420.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246399 (E_RNA) where: Base-Base interactions energy: -286.087 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.093 local terms energy: -134.066687 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.563 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -394.704093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.704093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.704093 (E_RNA) where: Base-Base interactions energy: -271.124 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.670 local terms energy: -122.909561 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -31.569 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -358.702139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702139 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -105.353 Base-Backbone interact. energy: -1.365 local terms energy: -120.766397 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -20.850 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -378.150360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150360 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.182 local terms energy: -127.601810 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -25.488 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -240.972310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.972310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.972310 (E_RNA) where: Base-Base interactions energy: -129.819 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.339 local terms energy: -110.814627 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -10.545 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -125.444435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.444435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.444435 (E_RNA) where: Base-Base interactions energy: -46.395 where: short stacking energy: -33.619 Base-Backbone interact. energy: 3.097 local terms energy: -82.145977 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: 8.589 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -500.498995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498995 (E_RNA) where: Base-Base interactions energy: -346.364 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.120 local terms energy: -154.014608 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -37.625 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -500.303846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303846 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -149.802 Base-Backbone interact. energy: -1.104 local terms energy: -145.554908 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -37.402 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -479.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860606 (E_RNA) where: Base-Base interactions energy: -336.286 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.729 local terms energy: -142.845981 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -44.465 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -422.588652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.588652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588652 (E_RNA) where: Base-Base interactions energy: -287.769 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.095 local terms energy: -134.724475 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -35.387 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: 221 Temperature: 1.100000 Total energy: -417.773038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.773038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.773038 (E_RNA) where: Base-Base interactions energy: -285.163 where: short stacking energy: -129.977 Base-Backbone interact. energy: -1.104 local terms energy: -131.506286 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -34.401 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -404.551780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.551780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.551780 (E_RNA) where: Base-Base interactions energy: -273.737 where: short stacking energy: -119.088 Base-Backbone interact. energy: 0.096 local terms energy: -130.910404 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -32.721 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -396.532820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532820 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.042 local terms energy: -135.009648 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -31.933 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -363.502643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.502643 (E_RNA) where: Base-Base interactions energy: -241.083 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.237 local terms energy: -122.182820 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -31.524 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -207.315742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315742 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -55.610 Base-Backbone interact. energy: 0.913 local terms energy: -94.987819 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -5.834 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -145.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.926023 (E_RNA) where: Base-Base interactions energy: -51.082 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.309 local terms energy: -94.535348 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -7.345 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -494.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762002 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.923 local terms energy: -157.664705 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.562 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -491.324543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324543 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.196 local terms energy: -143.258443 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -37.024 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -489.152381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.152381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152381 (E_RNA) where: Base-Base interactions energy: -336.535 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.045 local terms energy: -152.572775 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -44.649 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -444.720631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.720631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.720631 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -130.669 Base-Backbone interact. energy: -0.419 local terms energy: -149.276326 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.150 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -427.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.185615 (E_RNA) where: Base-Base interactions energy: -282.582 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.473 local terms energy: -144.130364 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.350 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -379.645836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.645836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645836 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.052 local terms energy: -117.267255 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -27.800 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -353.046921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046921 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -112.612 Base-Backbone interact. energy: -0.646 local terms energy: -116.357912 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -28.980 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -357.807610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807610 (E_RNA) where: Base-Base interactions energy: -240.371 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.287 local terms energy: -117.148959 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -27.584 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -207.785175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.785175 (E_RNA) where: Base-Base interactions energy: -104.178 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.394 local terms energy: -103.213377 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -2.593 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -148.274771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.274771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.274771 (E_RNA) where: Base-Base interactions energy: -59.483 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.889 local terms energy: -87.902993 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -0.935 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -508.210110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.210110 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.133 local terms energy: -161.865594 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -42.983 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -484.492748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492748 (E_RNA) where: Base-Base interactions energy: -329.967 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.845 local terms energy: -153.680910 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.639 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: 223 Temperature: 1.000000 Total energy: -480.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.633557 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -136.390 Base-Backbone interact. energy: 1.576 local terms energy: -136.573647 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.172 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -433.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.282984 (E_RNA) where: Base-Base interactions energy: -288.157 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.455 local terms energy: -144.670937 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.850 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: 223 Temperature: 1.100000 Total energy: -413.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.935734 (E_RNA) where: Base-Base interactions energy: -281.318 where: short stacking energy: -127.789 Base-Backbone interact. energy: 1.235 local terms energy: -133.852865 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -34.413 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -396.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413747 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.294 local terms energy: -131.849050 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -35.349 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -373.597686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597686 (E_RNA) where: Base-Base interactions energy: -261.264 where: short stacking energy: -104.440 Base-Backbone interact. energy: 0.901 local terms energy: -113.234923 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -19.009 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -362.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933354 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -107.909 Base-Backbone interact. energy: -1.056 local terms energy: -118.913192 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -19.480 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -195.263698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.263698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.263698 (E_RNA) where: Base-Base interactions energy: -111.468 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.374 local terms energy: -83.421561 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 2.886 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -146.351106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.351106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.351106 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.190 local terms energy: -85.473642 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -4.307 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -486.527574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527574 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.395 local terms energy: -149.333385 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -40.255 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -493.123333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.123333 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.765 local terms energy: -145.882329 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -39.466 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -479.682703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682703 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -134.203 Base-Backbone interact. energy: 0.740 local terms energy: -151.881200 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -41.413 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -417.970005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.970005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.970005 (E_RNA) where: Base-Base interactions energy: -276.883 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.237 local terms energy: -140.850494 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -34.901 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -414.293920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.293920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.293920 (E_RNA) where: Base-Base interactions energy: -266.909 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.050 local terms energy: -147.335424 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -38.769 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -405.645635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.645635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.645635 (E_RNA) where: Base-Base interactions energy: -273.663 where: short stacking energy: -128.020 Base-Backbone interact. energy: 1.079 local terms energy: -133.060778 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.613 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -356.948028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.948028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.948028 (E_RNA) where: Base-Base interactions energy: -229.863 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.448 local terms energy: -126.637714 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -23.218 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -365.740506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.740506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740506 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.127 local terms energy: -118.078623 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.065 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: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -204.894023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.894023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.894023 (E_RNA) where: Base-Base interactions energy: -121.546 where: short stacking energy: -68.846 Base-Backbone interact. energy: 0.400 local terms energy: -83.747426 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -11.171 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -141.200872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.200872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.200872 (E_RNA) where: Base-Base interactions energy: -52.482 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.777 local terms energy: -87.941920 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -9.185 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -496.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479562 (E_RNA) where: Base-Base interactions energy: -345.610 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.300 local terms energy: -150.569477 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -39.998 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -484.680219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.680219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680219 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -137.729 Base-Backbone interact. energy: 0.028 local terms energy: -144.454316 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.993 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -460.240888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240888 (E_RNA) where: Base-Base interactions energy: -318.284 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.637 local terms energy: -141.319891 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -35.053 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -436.664455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.664455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.664455 (E_RNA) where: Base-Base interactions energy: -304.014 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.779 local terms energy: -131.871128 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.923 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: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -402.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.933870 (E_RNA) where: Base-Base interactions energy: -282.685 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.461 local terms energy: -119.787561 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.126 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -370.037006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.037006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037006 (E_RNA) where: Base-Base interactions energy: -249.654 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.582 local terms energy: -119.801060 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.858 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -377.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969823 (E_RNA) where: Base-Base interactions energy: -255.047 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.217 local terms energy: -122.705592 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -28.831 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -351.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297361 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.798 local terms energy: -118.768919 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -24.293 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: 225 Temperature: 1.300000 Total energy: -194.733735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.733735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.733735 (E_RNA) where: Base-Base interactions energy: -105.176 where: short stacking energy: -61.458 Base-Backbone interact. energy: -0.404 local terms energy: -89.153739 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -3.742 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -126.211077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.211077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.211077 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.672 local terms energy: -80.164225 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -16.952 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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -504.167242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167242 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.145 local terms energy: -151.241513 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.950 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -484.889756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889756 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.438 local terms energy: -147.679265 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -39.360 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -488.195552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.195552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195552 (E_RNA) where: Base-Base interactions energy: -344.346 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.120 local terms energy: -143.729689 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -39.234 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -426.089855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.089855 (E_RNA) where: Base-Base interactions energy: -283.363 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.086 local terms energy: -142.640864 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -38.650 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -424.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.613213 (E_RNA) where: Base-Base interactions energy: -286.611 where: short stacking energy: -130.412 Base-Backbone interact. energy: -1.237 local terms energy: -136.765847 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.883 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -370.141962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.141962 (E_RNA) where: Base-Base interactions energy: -253.318 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.372 local terms energy: -116.452403 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -25.003 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -363.911793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.911793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.911793 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.572 local terms energy: -119.070811 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -28.352 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -354.267883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.267883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.267883 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.314 local terms energy: -114.502632 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -25.206 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -225.688768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.688768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.688768 (E_RNA) where: Base-Base interactions energy: -124.188 where: short stacking energy: -63.618 Base-Backbone interact. energy: 0.928 local terms energy: -102.428323 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -8.387 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -134.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.558429 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.288 local terms energy: -82.965309 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -3.342 tors. eta vs tors. theta energy: -5.657 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -503.336931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.336931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336931 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.471 local terms energy: -157.494200 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.427 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -493.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474827 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.190 local terms energy: -146.292054 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.154 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -480.084651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.084651 (E_RNA) where: Base-Base interactions energy: -343.184 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.856 local terms energy: -136.044997 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -41.132 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -431.640241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.640241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.640241 (E_RNA) where: Base-Base interactions energy: -289.395 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.580 local terms energy: -141.664461 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -42.921 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -406.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834675 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.310 local terms energy: -137.687195 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.338 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -393.253739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.253739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.253739 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -117.571 Base-Backbone interact. energy: -1.030 local terms energy: -125.087333 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -27.793 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -366.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350581 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.286 local terms energy: -110.351720 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -26.990 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -343.384256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.384256 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.230 local terms energy: -112.330973 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -22.999 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -192.675089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.675089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.675089 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -39.743 Base-Backbone interact. energy: -0.297 local terms energy: -104.393824 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -5.597 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -134.023414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.023414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.023414 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.270 local terms energy: -79.783066 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 2.261 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -504.172898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172898 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.100 local terms energy: -165.620058 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.652 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -490.449167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.449167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449167 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.387 local terms energy: -137.669972 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -454.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936414 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.878 local terms energy: -154.243307 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -41.127 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -457.975632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975632 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.025 local terms energy: -137.495638 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -41.098 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -405.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347327 (E_RNA) where: Base-Base interactions energy: -273.818 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.182 local terms energy: -131.347196 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.701 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -357.392353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.392353 (E_RNA) where: Base-Base interactions energy: -225.756 where: short stacking energy: -92.216 Base-Backbone interact. energy: -1.164 local terms energy: -130.471989 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -28.113 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -353.853505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853505 (E_RNA) where: Base-Base interactions energy: -247.611 where: short stacking energy: -110.290 Base-Backbone interact. energy: 0.102 local terms energy: -106.344268 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -25.594 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -349.682359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.682359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.682359 (E_RNA) where: Base-Base interactions energy: -237.381 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.310 local terms energy: -111.991316 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -27.174 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -138.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.458471 (E_RNA) where: Base-Base interactions energy: -51.954 where: short stacking energy: -30.867 Base-Backbone interact. energy: -0.495 local terms energy: -86.009077 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: 1.703 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -178.688378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.688378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.688378 (E_RNA) where: Base-Base interactions energy: -89.699 where: short stacking energy: -46.270 Base-Backbone interact. energy: -1.030 local terms energy: -87.959036 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -3.588 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -493.394063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394063 (E_RNA) where: Base-Base interactions energy: -339.584 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.354 local terms energy: -153.455713 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.264 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -494.498667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.498667 (E_RNA) where: Base-Base interactions energy: -349.476 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.009 local terms energy: -145.014252 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -41.717 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -454.038061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.038061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.038061 (E_RNA) where: Base-Base interactions energy: -304.709 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.986 local terms energy: -148.343252 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.382 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -472.917488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917488 (E_RNA) where: Base-Base interactions energy: -340.131 where: short stacking energy: -131.173 Base-Backbone interact. energy: -0.176 local terms energy: -132.610925 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -29.355 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -398.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.034757 (E_RNA) where: Base-Base interactions energy: -270.978 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.532 local terms energy: -126.524844 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -30.229 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -355.092127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.092127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092127 (E_RNA) where: Base-Base interactions energy: -242.901 where: short stacking energy: -94.498 Base-Backbone interact. energy: -1.232 local terms energy: -110.958992 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -18.928 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -378.150769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150769 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.323 local terms energy: -127.548552 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.418 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -369.546558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.546558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546558 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.137 local terms energy: -111.030344 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -32.637 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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -178.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459712 (E_RNA) where: Base-Base interactions energy: -98.360 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.255 local terms energy: -79.844360 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -3.310 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -188.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.412430 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -59.424 Base-Backbone interact. energy: 0.311 local terms energy: -80.369641 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -0.347 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -504.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127936 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.242 local terms energy: -158.956850 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -39.481 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -488.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.077860 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.033 local terms energy: -156.548317 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.689 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -465.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.903938 (E_RNA) where: Base-Base interactions energy: -329.893 where: short stacking energy: -118.741 Base-Backbone interact. energy: -1.655 local terms energy: -134.356259 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -31.280 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -438.167283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.167283 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -127.183 Base-Backbone interact. energy: 0.539 local terms energy: -152.909210 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.654 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -403.781268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.781268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.781268 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.451 local terms energy: -138.814584 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.843 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -392.774998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.774998 (E_RNA) where: Base-Base interactions energy: -274.223 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.959 local terms energy: -117.592926 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -34.410 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -368.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.285877 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.818 local terms energy: -128.384669 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -25.574 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -351.994017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.994017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.994017 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.343 local terms energy: -117.316130 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -25.419 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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -208.847265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.847265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.847265 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.872 local terms energy: -97.045664 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -5.987 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -173.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.336911 (E_RNA) where: Base-Base interactions energy: -86.908 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.549 local terms energy: -85.879922 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -4.259 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -497.902517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.902517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902517 (E_RNA) where: Base-Base interactions energy: -352.737 where: short stacking energy: -148.725 Base-Backbone interact. energy: 0.474 local terms energy: -145.638553 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -40.672 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -499.716191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.716191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716191 (E_RNA) where: Base-Base interactions energy: -332.959 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.683 local terms energy: -166.074841 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -45.426 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -475.919576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.919576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.919576 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.511 local terms energy: -138.470047 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.407 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -415.184678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.184678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.184678 (E_RNA) where: Base-Base interactions energy: -289.494 where: short stacking energy: -124.607 Base-Backbone interact. energy: 1.165 local terms energy: -126.855688 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -34.106 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -411.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.139897 (E_RNA) where: Base-Base interactions energy: -276.321 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.914 local terms energy: -133.905305 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -31.903 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: 231 Temperature: 1.150000 Total energy: -359.182551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.182551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.182551 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.297 local terms energy: -122.566563 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.654 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -371.689824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.689824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.689824 (E_RNA) where: Base-Base interactions energy: -256.393 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.192 local terms energy: -115.105557 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -22.192 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -352.197758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.197758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.197758 (E_RNA) where: Base-Base interactions energy: -229.767 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.831 local terms energy: -121.600162 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -22.963 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -201.029838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.029838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.029838 (E_RNA) where: Base-Base interactions energy: -115.177 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.372 local terms energy: -85.480741 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -5.077 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -139.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.765472 (E_RNA) where: Base-Base interactions energy: -59.450 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.388 local terms energy: -79.927825 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -4.717 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -500.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.852527 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -146.770 Base-Backbone interact. energy: -1.500 local terms energy: -157.829206 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -43.239 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -483.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.100382 (E_RNA) where: Base-Base interactions energy: -336.294 where: short stacking energy: -154.866 Base-Backbone interact. energy: -1.882 local terms energy: -144.923995 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -45.641 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -465.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144718 (E_RNA) where: Base-Base interactions energy: -321.547 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.981 local terms energy: -142.616872 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -32.812 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -402.776881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.776881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.776881 (E_RNA) where: Base-Base interactions energy: -258.869 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.105 local terms energy: -143.803092 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.691 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -404.326540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.326540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.326540 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.366 local terms energy: -130.771754 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -32.748 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -385.546398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.546398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.546398 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.481 local terms energy: -119.450552 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -22.150 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -365.737788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.737788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737788 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.247 local terms energy: -122.909841 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -26.213 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -327.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.680293 (E_RNA) where: Base-Base interactions energy: -214.226 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.298 local terms energy: -113.156252 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -21.079 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -220.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.701835 (E_RNA) where: Base-Base interactions energy: -124.161 where: short stacking energy: -57.466 Base-Backbone interact. energy: 0.621 local terms energy: -97.162235 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -6.250 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -128.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.682352 (E_RNA) where: Base-Base interactions energy: -57.164 where: short stacking energy: -41.488 Base-Backbone interact. energy: -2.079 local terms energy: -69.438938 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 2.014 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: 233 Temperature: 0.900000 Total energy: -490.248575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248575 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.841 local terms energy: -146.536883 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.571 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -483.078971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.078971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078971 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.838 local terms energy: -146.976872 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.516 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -467.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.923664 (E_RNA) where: Base-Base interactions energy: -330.277 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.575 local terms energy: -137.071228 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.410 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -406.264892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.264892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.264892 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.739 local terms energy: -142.706439 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -31.788 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: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -397.653634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.653634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.653634 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.366 local terms energy: -130.657193 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.006 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -358.390292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390292 (E_RNA) where: Base-Base interactions energy: -242.092 where: short stacking energy: -104.415 Base-Backbone interact. energy: -0.728 local terms energy: -115.570016 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.610 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -371.950636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.950636 (E_RNA) where: Base-Base interactions energy: -247.500 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.345 local terms energy: -124.105636 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -30.249 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -208.588596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588596 (E_RNA) where: Base-Base interactions energy: -116.160 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.355 local terms energy: -92.073564 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -8.188 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -318.185782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.185782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185782 (E_RNA) where: Base-Base interactions energy: -202.714 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.484 local terms energy: -114.987822 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -17.892 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.756769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.756769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.756769 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -37.388 Base-Backbone interact. energy: 1.149 local terms energy: -87.870292 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -5.673 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -499.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.637390 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.976 local terms energy: -144.758385 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.874 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -492.798850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798850 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.094 local terms energy: -149.205014 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -42.481 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -478.227921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.227921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227921 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.612 local terms energy: -137.394573 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -37.751 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -393.216203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216203 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.213 local terms energy: -137.955546 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -33.711 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -414.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.347401 (E_RNA) where: Base-Base interactions energy: -279.033 where: short stacking energy: -125.651 Base-Backbone interact. energy: 1.078 local terms energy: -136.392820 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -33.231 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: 234 Temperature: 1.150000 Total energy: -338.422268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.422268 (E_RNA) where: Base-Base interactions energy: -224.735 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.607 local terms energy: -113.080052 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -21.405 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -357.277868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.277868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.277868 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -111.271 Base-Backbone interact. energy: -0.418 local terms energy: -110.428577 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.430 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -225.407623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.407623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.407623 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -70.140 Base-Backbone interact. energy: -1.279 local terms energy: -96.457719 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -10.940 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -310.269771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269771 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -88.943 Base-Backbone interact. energy: -0.421 local terms energy: -106.684234 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.292 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -138.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.296682 (E_RNA) where: Base-Base interactions energy: -42.582 where: short stacking energy: -39.125 Base-Backbone interact. energy: -0.322 local terms energy: -95.392168 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -5.064 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -503.032953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032953 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -153.124 Base-Backbone interact. energy: -1.134 local terms energy: -154.372566 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.722 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -482.759462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759462 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.085 local terms energy: -135.413445 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -37.197 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -479.853158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853158 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.301 local terms energy: -144.890763 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -42.949 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -423.084903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.084903 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.141 local terms energy: -144.402369 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -34.759 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -395.422707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.422707 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.641 local terms energy: -127.652823 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -38.606 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -381.496625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.496625 (E_RNA) where: Base-Base interactions energy: -250.831 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.405 local terms energy: -130.261452 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -33.064 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -376.463581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.463581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.463581 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.422 local terms energy: -120.554828 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -27.181 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -313.545253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.545253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.545253 (E_RNA) where: Base-Base interactions energy: -209.006 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.814 local terms energy: -103.726003 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -20.869 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -247.000992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.000992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.000992 (E_RNA) where: Base-Base interactions energy: -136.448 where: short stacking energy: -69.645 Base-Backbone interact. energy: -0.473 local terms energy: -110.080403 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -11.135 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -129.894219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894219 (E_RNA) where: Base-Base interactions energy: -62.421 where: short stacking energy: -36.738 Base-Backbone interact. energy: 0.017 local terms energy: -67.489650 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: 2.537 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -500.497905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.497905 (E_RNA) where: Base-Base interactions energy: -347.594 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.548 local terms energy: -152.356093 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.789 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -487.039465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039465 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.111 local terms energy: -135.747091 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.152 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -481.002101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002101 (E_RNA) where: Base-Base interactions energy: -325.089 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.684 local terms energy: -155.228998 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.793 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -418.735951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.735951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.735951 (E_RNA) where: Base-Base interactions energy: -279.942 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.032 local terms energy: -138.762369 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.540 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -405.844605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.844605 (E_RNA) where: Base-Base interactions energy: -274.368 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.406 local terms energy: -131.070845 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -28.063 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: 236 Temperature: 1.150000 Total energy: -371.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.906548 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.368 local terms energy: -130.820288 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.323 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -361.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.163896 (E_RNA) where: Base-Base interactions energy: -232.004 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.876 local terms energy: -128.284019 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -31.114 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -355.163462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.163462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.163462 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.085 local terms energy: -126.713372 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.545 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: 236 Temperature: 1.300000 Total energy: -248.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.318639 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -79.080 Base-Backbone interact. energy: 0.052 local terms energy: -102.664653 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -12.919 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: 236 Temperature: 1.350000 Total energy: -129.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888359 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -39.312 Base-Backbone interact. energy: 1.511 local terms energy: -82.901827 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -3.922 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -497.130853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.130853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.130853 (E_RNA) where: Base-Base interactions energy: -344.829 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.281 local terms energy: -152.020899 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.527 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -482.110940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110940 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.499 local terms energy: -150.687361 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.231 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: 237 Temperature: 1.000000 Total energy: -484.064584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064584 (E_RNA) where: Base-Base interactions energy: -345.212 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.358 local terms energy: -138.494917 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -34.904 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -431.640428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.640428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.640428 (E_RNA) where: Base-Base interactions energy: -293.321 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.281 local terms energy: -138.038386 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.896 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -406.292265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.292265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.292265 (E_RNA) where: Base-Base interactions energy: -275.412 where: short stacking energy: -124.722 Base-Backbone interact. energy: -1.988 local terms energy: -128.891791 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -30.824 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -394.343999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.343999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.343999 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.369 local terms energy: -128.317370 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -35.393 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -334.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.502734 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -100.096 Base-Backbone interact. energy: -1.265 local terms energy: -113.931300 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -21.135 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -363.300729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.300729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.300729 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -102.222 Base-Backbone interact. energy: 1.273 local terms energy: -129.021143 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.554 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: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -243.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621512 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.452 local terms energy: -106.915273 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -10.963 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -133.608606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.608606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.608606 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -33.259 Base-Backbone interact. energy: -0.665 local terms energy: -95.846540 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -0.836 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -497.036407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.036407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036407 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.401 local terms energy: -150.896521 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.958 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -490.517291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517291 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.146 local terms energy: -156.554177 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -41.811 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -480.482925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482925 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.397 local terms energy: -138.960418 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -37.226 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -433.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.242701 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.509 local terms energy: -151.454526 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -43.396 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -417.118589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.118589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.118589 (E_RNA) where: Base-Base interactions energy: -279.317 where: short stacking energy: -133.407 Base-Backbone interact. energy: -1.982 local terms energy: -135.820084 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -34.997 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -384.483245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.483245 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.888 local terms energy: -134.021473 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -34.291 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -383.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.855542 (E_RNA) where: Base-Base interactions energy: -257.995 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.471 local terms energy: -125.389592 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.112 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -353.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587232 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -105.371 Base-Backbone interact. energy: 1.112 local terms energy: -107.993486 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -25.398 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -216.361321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.361321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.361321 (E_RNA) where: Base-Base interactions energy: -127.056 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.534 local terms energy: -88.771693 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -6.771 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -200.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.472798 (E_RNA) where: Base-Base interactions energy: -119.360 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.348 local terms energy: -80.764630 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -2.943 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -497.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.856636 (E_RNA) where: Base-Base interactions energy: -338.836 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.185 local terms energy: -158.836374 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.861 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -487.064375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.064375 (E_RNA) where: Base-Base interactions energy: -331.509 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.512 local terms energy: -155.043127 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -44.276 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: 239 Temperature: 1.000000 Total energy: -488.500344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.500344 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -146.763 Base-Backbone interact. energy: -1.459 local terms energy: -142.929402 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.812 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -419.512200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.512200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.512200 (E_RNA) where: Base-Base interactions energy: -278.216 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.655 local terms energy: -140.641037 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -34.429 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -402.155617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.155617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.155617 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.090 local terms energy: -130.058469 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -25.495 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -359.585079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585079 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.914 local terms energy: -114.490937 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -24.479 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -371.618271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.618271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618271 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -107.961 Base-Backbone interact. energy: 0.597 local terms energy: -116.341713 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -28.724 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -341.914123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.914123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.914123 (E_RNA) where: Base-Base interactions energy: -226.369 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.963 local terms energy: -114.581640 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -16.914 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -215.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.223776 (E_RNA) where: Base-Base interactions energy: -114.826 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.396 local terms energy: -100.002445 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -9.070 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -186.963571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963571 (E_RNA) where: Base-Base interactions energy: -96.013 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.227 local terms energy: -90.722795 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -7.844 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -499.981352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981352 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.799 local terms energy: -154.770294 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.077 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -496.076264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.076264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076264 (E_RNA) where: Base-Base interactions energy: -332.080 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.335 local terms energy: -163.660569 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.475 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -486.930226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.930226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930226 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.320 local terms energy: -152.170837 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -42.559 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -441.673538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673538 (E_RNA) where: Base-Base interactions energy: -297.138 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.333 local terms energy: -144.868192 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -38.323 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -396.784965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784965 (E_RNA) where: Base-Base interactions energy: -272.213 where: short stacking energy: -129.491 Base-Backbone interact. energy: -1.090 local terms energy: -123.481934 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -34.897 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -372.031956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.031956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.031956 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.712 local terms energy: -111.099846 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -30.392 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -362.724516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724516 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -92.509 Base-Backbone interact. energy: -1.204 local terms energy: -108.978782 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -15.395 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -344.750837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.750837 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.731 local terms energy: -104.848936 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -25.654 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: 240 Temperature: 1.300000 Total energy: -142.568373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.568373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.568373 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.299 local terms energy: -86.983153 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -0.287 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -204.747174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747174 (E_RNA) where: Base-Base interactions energy: -111.275 where: short stacking energy: -54.300 Base-Backbone interact. energy: -0.351 local terms energy: -93.120920 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -0.927 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -503.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071941 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.320 local terms energy: -147.544046 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -44.316 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: 241 Temperature: 0.950000 Total energy: -484.408613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408613 (E_RNA) where: Base-Base interactions energy: -337.365 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.988 local terms energy: -146.054919 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.867 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -485.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.756251 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.287 local terms energy: -159.723362 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.607 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -446.232085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.232085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.232085 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.911 local terms energy: -149.274739 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.274 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -421.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.774982 (E_RNA) where: Base-Base interactions energy: -287.964 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.061 local terms energy: -133.750103 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.325 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -388.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374937 (E_RNA) where: Base-Base interactions energy: -264.348 where: short stacking energy: -111.833 Base-Backbone interact. energy: 0.384 local terms energy: -124.410649 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -27.200 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -370.691819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.691819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.691819 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -111.857 Base-Backbone interact. energy: -0.334 local terms energy: -130.580739 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -33.617 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -318.116109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.116109 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.187 local terms energy: -100.306096 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -11.164 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -145.897376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.897376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.897376 (E_RNA) where: Base-Base interactions energy: -45.054 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.158 local terms energy: -100.685819 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -1.281 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -189.024337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.024337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.024337 (E_RNA) where: Base-Base interactions energy: -106.337 where: short stacking energy: -66.148 Base-Backbone interact. energy: -0.423 local terms energy: -82.264624 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -8.945 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -494.141772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141772 (E_RNA) where: Base-Base interactions energy: -334.626 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.140 local terms energy: -159.375737 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -46.319 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -491.862721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.862721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862721 (E_RNA) where: Base-Base interactions energy: -348.242 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.085 local terms energy: -143.535503 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -41.235 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -475.750090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750090 (E_RNA) where: Base-Base interactions energy: -322.710 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.006 local terms energy: -153.034209 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -45.559 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -434.451811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.451811 (E_RNA) where: Base-Base interactions energy: -294.599 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.066 local terms energy: -139.786718 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -42.273 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -394.549437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.549437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549437 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.190 local terms energy: -132.836019 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -30.565 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: 242 Temperature: 1.150000 Total energy: -384.543477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543477 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -120.074 Base-Backbone interact. energy: 0.254 local terms energy: -130.186623 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -30.521 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -353.521299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.521299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.521299 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -98.000 Base-Backbone interact. energy: 0.819 local terms energy: -122.895274 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -28.260 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: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -339.567708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567708 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -100.309 Base-Backbone interact. energy: 0.418 local terms energy: -115.791532 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -26.606 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -232.121633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121633 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.875 local terms energy: -91.051529 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -13.500 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -132.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.153553 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.142 local terms energy: -85.833622 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -1.813 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -490.386943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386943 (E_RNA) where: Base-Base interactions energy: -329.368 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.029 local terms energy: -160.989966 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.569 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -488.575834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.575834 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.209 local terms energy: -135.726894 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -39.849 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -473.650364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.650364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.650364 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.557 local terms energy: -146.264835 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -44.198 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -415.122026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.122026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.122026 (E_RNA) where: Base-Base interactions energy: -275.753 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.217 local terms energy: -139.151980 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -31.600 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -384.808956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.808956 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.288 local terms energy: -122.625534 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -30.532 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -384.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455134 (E_RNA) where: Base-Base interactions energy: -256.833 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.793 local terms energy: -126.828984 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.356 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -370.075884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.075884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.075884 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.343 local terms energy: -119.287913 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -23.349 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -359.598989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598989 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.895 local terms energy: -121.234332 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -24.530 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -247.064780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.064780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.064780 (E_RNA) where: Base-Base interactions energy: -148.421 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.564 local terms energy: -98.079616 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -22.392 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -135.217285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.217285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.217285 (E_RNA) where: Base-Base interactions energy: -48.026 where: short stacking energy: -43.683 Base-Backbone interact. energy: 2.722 local terms energy: -89.913460 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -7.065 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -488.094078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094078 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.058 local terms energy: -152.931242 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -45.008 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -487.551086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551086 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.953 local terms energy: -150.531739 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.600 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -460.330330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.330330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.330330 (E_RNA) where: Base-Base interactions energy: -328.850 where: short stacking energy: -134.345 Base-Backbone interact. energy: 0.168 local terms energy: -131.648967 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.986 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -403.733473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.733473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.733473 (E_RNA) where: Base-Base interactions energy: -272.419 where: short stacking energy: -126.331 Base-Backbone interact. energy: 0.033 local terms energy: -131.347717 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -33.079 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -395.614327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.614327 (E_RNA) where: Base-Base interactions energy: -273.278 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.762 local terms energy: -121.574012 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -27.652 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -407.271466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.271466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271466 (E_RNA) where: Base-Base interactions energy: -281.373 where: short stacking energy: -125.328 Base-Backbone interact. energy: 0.568 local terms energy: -126.466448 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -30.350 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -360.411636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.411636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.411636 (E_RNA) where: Base-Base interactions energy: -242.725 where: short stacking energy: -110.609 Base-Backbone interact. energy: 0.917 local terms energy: -118.603896 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -24.484 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -349.653666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.653666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.653666 (E_RNA) where: Base-Base interactions energy: -228.890 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.312 local terms energy: -120.451367 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -26.701 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: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -232.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.707293 (E_RNA) where: Base-Base interactions energy: -135.825 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.509 local terms energy: -96.373427 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -8.889 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -139.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985680 (E_RNA) where: Base-Base interactions energy: -53.598 where: short stacking energy: -49.100 Base-Backbone interact. energy: 0.232 local terms energy: -86.619327 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -2.582 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -492.866158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.866158 (E_RNA) where: Base-Base interactions energy: -348.195 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.077 local terms energy: -144.594102 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -45.356 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -492.119069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119069 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.231 local terms energy: -146.642210 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -44.283 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -467.961208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.961208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961208 (E_RNA) where: Base-Base interactions energy: -325.573 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.386 local terms energy: -142.002870 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -43.160 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: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -430.375946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.375946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.375946 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.956 local terms energy: -135.575992 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -33.309 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: 245 Temperature: 1.100000 Total energy: -382.262860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.262860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262860 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -118.996 Base-Backbone interact. energy: -2.059 local terms energy: -106.362377 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -29.839 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -389.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343567 (E_RNA) where: Base-Base interactions energy: -268.170 where: short stacking energy: -116.492 Base-Backbone interact. energy: 0.856 local terms energy: -122.029668 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -28.669 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -393.405942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405942 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.791 local terms energy: -122.827882 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -26.041 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -337.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.547634 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.381 local terms energy: -115.244212 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -28.761 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -229.434880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.434880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.434880 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.230 local terms energy: -95.801860 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -6.294 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -134.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.213202 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.422 local terms energy: -95.428416 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: 2.243 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -492.650390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650390 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.358 local terms energy: -149.247199 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -40.947 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: 246 Temperature: 0.950000 Total energy: -484.126817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.126817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.126817 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.363 local terms energy: -150.723242 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.890 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -480.149262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149262 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.016 local terms energy: -145.564251 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -45.644 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -404.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.716953 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.593 local terms energy: -140.084892 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.624 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -409.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477249 (E_RNA) where: Base-Base interactions energy: -276.525 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.619 local terms energy: -133.571540 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.134 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -378.234659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234659 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.667 local terms energy: -127.722509 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -32.549 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -367.909651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.909651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909651 (E_RNA) where: Base-Base interactions energy: -241.898 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.171 local terms energy: -125.840346 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.505 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -291.413859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.413859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.413859 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.702 local terms energy: -104.366914 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -12.120 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -216.084177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.084177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.084177 (E_RNA) where: Base-Base interactions energy: -133.618 where: short stacking energy: -62.375 Base-Backbone interact. energy: -1.241 local terms energy: -81.224776 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -4.831 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -134.263520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.263520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.263520 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.273 local terms energy: -91.665590 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -9.072 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: 247 Temperature: 0.900000 Total energy: -491.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131115 (E_RNA) where: Base-Base interactions energy: -352.487 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.303 local terms energy: -138.341440 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.327 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -492.049849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.049849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.049849 (E_RNA) where: Base-Base interactions energy: -340.541 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.061 local terms energy: -151.447603 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -47.456 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: 247 Temperature: 1.000000 Total energy: -494.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577707 (E_RNA) where: Base-Base interactions energy: -345.761 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.205 local terms energy: -148.612643 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.401 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -416.985762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.985762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.985762 (E_RNA) where: Base-Base interactions energy: -266.762 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.543 local terms energy: -149.680066 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -35.734 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -406.805580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.805580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.805580 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.269 local terms energy: -128.669014 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -30.452 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -394.153268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.153268 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -106.042 Base-Backbone interact. energy: -1.043 local terms energy: -131.252439 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -28.009 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -369.064691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.064691 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.451 local terms energy: -115.112129 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -24.961 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -238.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.454097 (E_RNA) where: Base-Base interactions energy: -133.569 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.284 local terms energy: -104.600787 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -8.313 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -312.804810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.804810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.804810 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.644 local terms energy: -103.995145 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -15.104 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -131.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.863211 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -37.451 Base-Backbone interact. energy: -0.330 local terms energy: -88.828949 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -1.989 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -491.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.609551 (E_RNA) where: Base-Base interactions energy: -343.189 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.030 local terms energy: -148.390897 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -40.108 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -487.385589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.385589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385589 (E_RNA) where: Base-Base interactions energy: -333.356 where: short stacking energy: -144.033 Base-Backbone interact. energy: -1.832 local terms energy: -152.198382 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.791 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -482.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502183 (E_RNA) where: Base-Base interactions energy: -336.015 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.615 local terms energy: -145.872329 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -40.767 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -413.729259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.729259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.729259 (E_RNA) where: Base-Base interactions energy: -276.331 where: short stacking energy: -130.127 Base-Backbone interact. energy: 1.141 local terms energy: -138.539884 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -40.230 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -391.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.206071 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.530 local terms energy: -146.849725 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -31.565 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -368.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.599753 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.242 local terms energy: -110.637272 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.981 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -355.018897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.018897 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.251 local terms energy: -128.784538 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -25.363 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -234.329259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.329259 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -65.386 Base-Backbone interact. energy: 0.599 local terms energy: -96.633685 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -338.604087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.604087 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.314 local terms energy: -113.249063 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -31.360 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -139.782677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.782677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.782677 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -44.709 Base-Backbone interact. energy: -0.046 local terms energy: -84.114625 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -1.206 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -498.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.659030 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.194 local terms energy: -145.766395 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.587 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -497.683053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.683053 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.104 local terms energy: -155.951629 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.630 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -480.533455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.533455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.533455 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.850 local terms energy: -155.317091 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -43.498 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: 249 Temperature: 1.050000 Total energy: -420.581746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.581746 (E_RNA) where: Base-Base interactions energy: -287.524 where: short stacking energy: -130.252 Base-Backbone interact. energy: -1.272 local terms energy: -131.785826 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -40.876 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -424.914790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914790 (E_RNA) where: Base-Base interactions energy: -278.927 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.472 local terms energy: -145.515723 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.677 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -386.472797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472797 (E_RNA) where: Base-Base interactions energy: -263.941 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.204 local terms energy: -122.327656 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.277 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -350.792065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.792065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.792065 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.954 local terms energy: -121.018935 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -24.312 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -352.982072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.982072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982072 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -110.352 Base-Backbone interact. energy: -1.027 local terms energy: -116.714835 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.658 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -236.601087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.601087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.601087 (E_RNA) where: Base-Base interactions energy: -143.892 where: short stacking energy: -59.666 Base-Backbone interact. energy: 0.178 local terms energy: -92.886685 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -4.210 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -147.510016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.510016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.510016 (E_RNA) where: Base-Base interactions energy: -50.227 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.480 local terms energy: -96.803108 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -3.938 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -487.705031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.705031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705031 (E_RNA) where: Base-Base interactions energy: -340.810 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.219 local terms energy: -146.675492 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -38.373 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: 250 Temperature: 0.950000 Total energy: -485.909969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.909969 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -144.925 Base-Backbone interact. energy: -1.292 local terms energy: -143.969243 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.283 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -479.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273907 (E_RNA) where: Base-Base interactions energy: -327.105 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.100 local terms energy: -152.069471 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -45.566 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -415.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235817 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -123.334 Base-Backbone interact. energy: 1.499 local terms energy: -141.732528 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.532 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -427.684300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.684300 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -131.557 Base-Backbone interact. energy: 0.298 local terms energy: -140.008787 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -35.447 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -403.846612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.846612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846612 (E_RNA) where: Base-Base interactions energy: -270.509 where: short stacking energy: -116.905 Base-Backbone interact. energy: -1.089 local terms energy: -132.249316 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.924 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -363.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.480674 (E_RNA) where: Base-Base interactions energy: -237.665 where: short stacking energy: -103.196 Base-Backbone interact. energy: 0.416 local terms energy: -126.231593 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -379.699053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.699053 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.528 local terms energy: -121.758982 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -27.041 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -208.470903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470903 (E_RNA) where: Base-Base interactions energy: -122.347 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.306 local terms energy: -85.818427 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -9.487 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -133.835417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.835417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.835417 (E_RNA) where: Base-Base interactions energy: -37.515 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.256 local terms energy: -96.064687 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -6.738 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -501.735124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.735124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735124 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.448 local terms energy: -152.105442 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -36.198 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -478.213981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.213981 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -133.551 Base-Backbone interact. energy: 0.071 local terms energy: -147.981959 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.696 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -493.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637222 (E_RNA) where: Base-Base interactions energy: -338.945 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.456 local terms energy: -154.236364 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -44.887 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -402.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.603028 (E_RNA) where: Base-Base interactions energy: -272.186 where: short stacking energy: -126.465 Base-Backbone interact. energy: -1.326 local terms energy: -129.091020 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -34.293 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -405.010251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010251 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.479 local terms energy: -137.278006 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.221 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -379.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.513022 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -111.898 Base-Backbone interact. energy: -0.597 local terms energy: -121.356182 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -20.532 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -361.652944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652944 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.187 local terms energy: -121.844673 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -24.931 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -230.010207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010207 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.458 local terms energy: -102.700847 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -21.132 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -328.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986706 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -96.770 Base-Backbone interact. energy: -1.036 local terms energy: -123.460323 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.215 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -137.692964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.692964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.692964 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.428 local terms energy: -72.530802 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -2.434 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -483.642277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.642277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642277 (E_RNA) where: Base-Base interactions energy: -341.435 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.339 local terms energy: -141.867814 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -34.115 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -494.400411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.400411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400411 (E_RNA) where: Base-Base interactions energy: -346.073 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.902 local terms energy: -147.425850 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -32.192 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -481.628725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628725 (E_RNA) where: Base-Base interactions energy: -335.402 where: short stacking energy: -149.115 Base-Backbone interact. energy: -1.038 local terms energy: -145.188745 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.842 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -399.413857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.413857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.413857 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.145 local terms energy: -133.800901 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -30.432 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -417.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.532458 (E_RNA) where: Base-Base interactions energy: -281.599 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.713 local terms energy: -135.220135 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -35.072 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -379.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516292 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.102 local terms energy: -118.703080 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.056 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -354.352481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.352481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.352481 (E_RNA) where: Base-Base interactions energy: -237.486 where: short stacking energy: -103.769 Base-Backbone interact. energy: 0.163 local terms energy: -117.029433 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -22.953 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -208.398371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.398371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.398371 (E_RNA) where: Base-Base interactions energy: -121.803 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.292 local terms energy: -86.303946 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -0.149 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -324.341879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.341879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.341879 (E_RNA) where: Base-Base interactions energy: -224.797 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.742 local terms energy: -98.802400 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -11.641 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -141.355728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355728 (E_RNA) where: Base-Base interactions energy: -65.511 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.438 local terms energy: -75.406845 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -9.297 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -497.398417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.398417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398417 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.861 local terms energy: -142.104908 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -40.633 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -486.978347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.978347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.978347 (E_RNA) where: Base-Base interactions energy: -334.755 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.004 local terms energy: -152.219557 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -46.769 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -473.944499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944499 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -131.385 Base-Backbone interact. energy: 1.234 local terms energy: -146.830655 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.778 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -420.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334765 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -138.318 Base-Backbone interact. energy: 0.834 local terms energy: -130.099820 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -40.703 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -421.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.378668 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -120.748 Base-Backbone interact. energy: -0.680 local terms energy: -139.545646 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.356 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -361.755661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755661 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -98.568 Base-Backbone interact. energy: 1.245 local terms energy: -123.086674 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -22.858 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -363.995475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.995475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.995475 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -105.161 Base-Backbone interact. energy: -1.019 local terms energy: -134.813261 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.494 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -328.349784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.349784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.349784 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.254 local terms energy: -117.035928 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -22.383 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -214.464597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.464597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.464597 (E_RNA) where: Base-Base interactions energy: -122.254 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.778 local terms energy: -91.432984 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -6.192 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -143.399129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.399129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399129 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.455 local terms energy: -76.874137 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: 8.663 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -503.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768263 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -151.857 Base-Backbone interact. energy: 0.404 local terms energy: -145.552178 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.167 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -489.268008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268008 (E_RNA) where: Base-Base interactions energy: -334.444 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.003 local terms energy: -154.820820 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -44.535 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -466.749824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749824 (E_RNA) where: Base-Base interactions energy: -315.432 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.154 local terms energy: -151.163560 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -40.587 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -451.896741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.896741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.896741 (E_RNA) where: Base-Base interactions energy: -307.551 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.506 local terms energy: -143.839898 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -41.226 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -411.782468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.782468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.782468 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.065 local terms energy: -136.838571 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -36.796 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: 254 Temperature: 1.150000 Total energy: -356.937873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.937873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937873 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.744 local terms energy: -122.130813 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -24.783 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -359.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546867 (E_RNA) where: Base-Base interactions energy: -236.830 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.032 local terms energy: -122.685209 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -32.140 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -322.156335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.156335 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -89.380 Base-Backbone interact. energy: -1.597 local terms energy: -104.387615 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -17.931 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -206.785407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.785407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.785407 (E_RNA) where: Base-Base interactions energy: -113.807 where: short stacking energy: -68.085 Base-Backbone interact. energy: 0.112 local terms energy: -93.090759 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -7.938 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -136.959624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.959624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.959624 (E_RNA) where: Base-Base interactions energy: -60.824 where: short stacking energy: -48.438 Base-Backbone interact. energy: 0.165 local terms energy: -76.300972 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -0.541 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -493.906311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.906311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906311 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.075 local terms energy: -151.744982 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.454 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -493.911094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911094 (E_RNA) where: Base-Base interactions energy: -340.181 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.025 local terms energy: -153.705853 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -46.858 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -485.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.260634 (E_RNA) where: Base-Base interactions energy: -332.834 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.389 local terms energy: -152.038122 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -38.578 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -432.694106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.694106 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -128.129 Base-Backbone interact. energy: -1.243 local terms energy: -135.929022 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -32.193 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -423.003321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.003321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.003321 (E_RNA) where: Base-Base interactions energy: -285.626 where: short stacking energy: -131.053 Base-Backbone interact. energy: -1.206 local terms energy: -136.171448 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -37.477 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -383.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.261745 (E_RNA) where: Base-Base interactions energy: -250.443 where: short stacking energy: -115.502 Base-Backbone interact. energy: 0.417 local terms energy: -133.235371 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -32.001 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -366.925014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925014 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -94.344 Base-Backbone interact. energy: 1.788 local terms energy: -128.851511 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.564 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -332.592644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592644 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.045 local terms energy: -112.787118 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -20.013 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -213.887984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887984 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.573 local terms energy: -89.700186 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -6.409 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -133.869283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.869283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.869283 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -49.609 Base-Backbone interact. energy: 2.206 local terms energy: -80.651763 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: 1.059 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -499.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057984 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.641 local terms energy: -154.493235 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -38.758 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -500.736864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.736864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.736864 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.217 local terms energy: -159.330511 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.905 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -468.244593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.244593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.244593 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -138.871 Base-Backbone interact. energy: -1.839 local terms energy: -142.575562 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -411.094210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.094210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.094210 (E_RNA) where: Base-Base interactions energy: -281.587 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.301 local terms energy: -129.205948 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -26.749 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -390.514623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.514623 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -107.867 Base-Backbone interact. energy: 2.984 local terms energy: -123.236014 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -26.149 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -382.922593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922593 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.780 local terms energy: -130.958652 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -29.459 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -362.514168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.514168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.514168 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.326 local terms energy: -122.686354 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -24.033 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -336.884218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884218 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -92.837 Base-Backbone interact. energy: -1.557 local terms energy: -105.867365 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.947 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -235.462609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462609 (E_RNA) where: Base-Base interactions energy: -137.965 where: short stacking energy: -69.298 Base-Backbone interact. energy: 0.487 local terms energy: -97.984194 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -12.727 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -132.296775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.296775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.296775 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.372 local terms energy: -81.982740 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 1.579 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -504.375588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375588 (E_RNA) where: Base-Base interactions energy: -354.802 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.215 local terms energy: -149.358658 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -36.260 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -486.948967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948967 (E_RNA) where: Base-Base interactions energy: -333.509 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.124 local terms energy: -152.315958 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.801 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -476.778445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.778445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.778445 (E_RNA) where: Base-Base interactions energy: -322.447 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.053 local terms energy: -154.278215 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -45.326 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -414.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733878 (E_RNA) where: Base-Base interactions energy: -279.881 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.086 local terms energy: -134.767107 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -28.155 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -381.024468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.024468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.024468 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.113 local terms energy: -126.220872 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.076 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -354.353411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.353411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.353411 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.806 local terms energy: -119.195498 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -25.604 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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -355.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.476857 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -97.452 Base-Backbone interact. energy: 1.482 local terms energy: -123.233305 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -24.388 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -360.461340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.461340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.461340 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -102.123 Base-Backbone interact. energy: 0.436 local terms energy: -122.277025 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.986 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -218.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.671718 (E_RNA) where: Base-Base interactions energy: -123.073 where: short stacking energy: -66.728 Base-Backbone interact. energy: -0.302 local terms energy: -95.296075 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -10.579 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -126.501682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.501682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.501682 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -34.341 Base-Backbone interact. energy: 1.287 local terms energy: -84.263223 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -5.547 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -497.880960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880960 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -150.482 Base-Backbone interact. energy: -1.063 local terms energy: -155.770343 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -42.585 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -487.066907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066907 (E_RNA) where: Base-Base interactions energy: -342.240 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.135 local terms energy: -144.691833 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -39.796 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -474.097208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.097208 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.078 local terms energy: -154.337572 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.186 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -395.405842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.405842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405842 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.051 local terms energy: -130.518823 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.499 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -378.405497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.405497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.405497 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.088 local terms energy: -118.066177 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -28.671 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -373.588883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588883 (E_RNA) where: Base-Base interactions energy: -263.932 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.401 local terms energy: -109.256211 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -33.372 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -351.104739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.104739 (E_RNA) where: Base-Base interactions energy: -229.733 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.253 local terms energy: -121.118708 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.605 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -370.234152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.234152 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.296 local terms energy: -119.032576 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -30.387 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: 258 Temperature: 1.300000 Total energy: -229.434659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.434659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.434659 (E_RNA) where: Base-Base interactions energy: -128.122 where: short stacking energy: -69.861 Base-Backbone interact. energy: 0.205 local terms energy: -101.517614 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -11.645 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -125.508837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.508837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.508837 (E_RNA) where: Base-Base interactions energy: -52.207 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.546 local terms energy: -72.755957 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -1.958 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -494.768205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768205 (E_RNA) where: Base-Base interactions energy: -346.860 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.086 local terms energy: -147.822561 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -44.648 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -492.322483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.322483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.322483 (E_RNA) where: Base-Base interactions energy: -348.600 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.130 local terms energy: -143.591854 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.112 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -482.196015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196015 (E_RNA) where: Base-Base interactions energy: -334.548 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.728 local terms energy: -146.919892 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -41.495 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: 259 Temperature: 1.050000 Total energy: -436.404351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.404351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.404351 (E_RNA) where: Base-Base interactions energy: -290.238 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.710 local terms energy: -145.456035 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.850 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -409.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.311221 (E_RNA) where: Base-Base interactions energy: -283.423 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.299 local terms energy: -125.589552 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.524 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -369.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.402493 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.974 local terms energy: -115.542116 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -22.749 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -356.447295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.447295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.447295 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.479 local terms energy: -123.089283 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -18.943 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -358.933739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.933739 (E_RNA) where: Base-Base interactions energy: -242.660 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.555 local terms energy: -115.718948 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -24.279 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -203.923007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.923007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.923007 (E_RNA) where: Base-Base interactions energy: -108.633 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.483 local terms energy: -94.807026 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -4.774 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -122.786974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.786974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.786974 (E_RNA) where: Base-Base interactions energy: -43.340 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.129 local terms energy: -79.318109 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: 5.597 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -493.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768304 (E_RNA) where: Base-Base interactions energy: -345.436 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.009 local terms energy: -148.323565 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -46.077 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -495.897978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.897978 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -150.324 Base-Backbone interact. energy: 0.581 local terms energy: -153.409413 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -42.134 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -483.349893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349893 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -143.022 Base-Backbone interact. energy: -1.198 local terms energy: -156.297591 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -46.942 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -430.860685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.860685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.860685 (E_RNA) where: Base-Base interactions energy: -289.724 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.625 local terms energy: -140.511139 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -40.488 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -419.292831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.292831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292831 (E_RNA) where: Base-Base interactions energy: -282.349 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.161 local terms energy: -136.783163 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.311 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -386.021899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.021899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.021899 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.683 local terms energy: -134.468968 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -25.882 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -373.934013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.934013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.934013 (E_RNA) where: Base-Base interactions energy: -251.754 where: short stacking energy: -101.760 Base-Backbone interact. energy: -1.031 local terms energy: -121.148895 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -29.315 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -343.663322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.663322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.663322 (E_RNA) where: Base-Base interactions energy: -231.784 where: short stacking energy: -90.748 Base-Backbone interact. energy: -1.286 local terms energy: -110.593774 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -19.767 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -157.397117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.397117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.397117 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -62.975 Base-Backbone interact. energy: -1.196 local terms energy: -87.398011 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -11.283 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -238.527725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.527725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.527725 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -73.662 Base-Backbone interact. energy: -1.480 local terms energy: -96.231215 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -13.452 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -505.010502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.010502 (E_RNA) where: Base-Base interactions energy: -343.093 where: short stacking energy: -156.382 Base-Backbone interact. energy: 1.291 local terms energy: -163.208389 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -47.825 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: 261 Temperature: 0.950000 Total energy: -483.686201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.686201 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.116 local terms energy: -147.617133 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -43.767 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -476.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315878 (E_RNA) where: Base-Base interactions energy: -334.291 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.126 local terms energy: -141.898912 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -423.454365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.454365 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.883 local terms energy: -137.635612 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -395.580648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580648 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.514 local terms energy: -143.750794 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.736 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -386.578406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578406 (E_RNA) where: Base-Base interactions energy: -250.341 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.392 local terms energy: -135.845571 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -32.860 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -367.845815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.845815 (E_RNA) where: Base-Base interactions energy: -254.039 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.714 local terms energy: -113.093150 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -27.480 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -332.557364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.557364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.557364 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -98.934 Base-Backbone interact. energy: -1.381 local terms energy: -113.275514 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -24.753 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -152.623840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.623840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.623840 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.080 local terms energy: -90.503020 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -0.071 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: 261 Temperature: 1.350000 Total energy: -223.139144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139144 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -59.568 Base-Backbone interact. energy: 0.075 local terms energy: -101.618958 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -6.295 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -498.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238140 (E_RNA) where: Base-Base interactions energy: -339.504 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.006 local terms energy: -158.728392 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.314 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -485.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.901048 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.462 local terms energy: -148.409561 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -44.595 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -491.097858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097858 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -153.249 Base-Backbone interact. energy: -1.360 local terms energy: -144.386461 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -41.925 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: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -440.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.501901 (E_RNA) where: Base-Base interactions energy: -288.303 where: short stacking energy: -134.117 Base-Backbone interact. energy: -1.695 local terms energy: -150.504583 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -39.813 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -397.077530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.077530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.077530 (E_RNA) where: Base-Base interactions energy: -276.178 where: short stacking energy: -129.415 Base-Backbone interact. energy: 1.257 local terms energy: -122.155969 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -34.448 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -380.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.933508 (E_RNA) where: Base-Base interactions energy: -262.207 where: short stacking energy: -117.501 Base-Backbone interact. energy: -1.042 local terms energy: -117.684516 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -24.013 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -364.960621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.960621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.960621 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.288 local terms energy: -128.061302 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -29.663 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -315.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278458 (E_RNA) where: Base-Base interactions energy: -193.823 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.815 local terms energy: -120.640557 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -18.498 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -233.757509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.757509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.757509 (E_RNA) where: Base-Base interactions energy: -131.686 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.334 local terms energy: -101.737060 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -14.344 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -152.047173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.047173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.047173 (E_RNA) where: Base-Base interactions energy: -69.640 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.032 local terms energy: -82.375132 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -4.480 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -491.582670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.582670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.582670 (E_RNA) where: Base-Base interactions energy: -340.690 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.007 local terms energy: -150.886590 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.939 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -490.793972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793972 (E_RNA) where: Base-Base interactions energy: -335.203 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.254 local terms energy: -155.336136 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.053 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -479.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.295809 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.625 local terms energy: -149.195975 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.039 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -441.868197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.868197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.868197 (E_RNA) where: Base-Base interactions energy: -294.492 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.371 local terms energy: -147.005322 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.108 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -413.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.256669 (E_RNA) where: Base-Base interactions energy: -269.453 where: short stacking energy: -127.814 Base-Backbone interact. energy: -1.540 local terms energy: -142.263178 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.110 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -398.621980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.621980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621980 (E_RNA) where: Base-Base interactions energy: -261.018 where: short stacking energy: -115.744 Base-Backbone interact. energy: 0.000 local terms energy: -137.603886 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -33.829 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -355.169601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.169601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.169601 (E_RNA) where: Base-Base interactions energy: -247.451 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.206 local terms energy: -107.512725 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -23.629 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -319.635423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.635423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.635423 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -96.262 Base-Backbone interact. energy: -0.525 local terms energy: -107.169966 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -20.910 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -231.508982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.508982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.508982 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -81.460 Base-Backbone interact. energy: 1.731 local terms energy: -88.611915 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -16.021 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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -127.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.146718 (E_RNA) where: Base-Base interactions energy: -43.939 where: short stacking energy: -32.998 Base-Backbone interact. energy: 1.792 local terms energy: -84.999858 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -5.161 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -492.353822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.353822 (E_RNA) where: Base-Base interactions energy: -331.848 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.206 local terms energy: -160.299805 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -45.381 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -483.867708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.867708 (E_RNA) where: Base-Base interactions energy: -329.576 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.422 local terms energy: -153.869708 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -45.862 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: 264 Temperature: 1.000000 Total energy: -495.578009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578009 (E_RNA) where: Base-Base interactions energy: -341.051 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.459 local terms energy: -154.067677 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -38.893 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -445.622820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.622820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.622820 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.024 local terms energy: -144.218078 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -42.192 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -392.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.950360 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -118.007 Base-Backbone interact. energy: -1.727 local terms energy: -123.543251 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -26.538 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -389.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308645 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.416 local terms energy: -132.323036 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -31.202 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -357.078405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.078405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078405 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -100.946 Base-Backbone interact. energy: -1.161 local terms energy: -114.590285 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -20.998 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -332.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.030402 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.684 local terms energy: -113.764965 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -19.616 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -196.897882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.897882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.897882 (E_RNA) where: Base-Base interactions energy: -102.509 where: short stacking energy: -53.101 Base-Backbone interact. energy: 0.607 local terms energy: -94.994947 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 0.752 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -137.750701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.750701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.750701 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -36.618 Base-Backbone interact. energy: -0.037 local terms energy: -88.251156 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.074 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: 265 Temperature: 0.900000 Total energy: -500.145436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145436 (E_RNA) where: Base-Base interactions energy: -331.710 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.383 local terms energy: -168.052931 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -47.735 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -484.152086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.152086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152086 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.038 local terms energy: -151.413101 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.282 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -494.077386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.077386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077386 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.640 local terms energy: -151.860930 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.033 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -377.699794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.699794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.699794 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.272 local terms energy: -133.901838 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -30.251 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -392.142120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.142120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.142120 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.323 local terms energy: -130.035486 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -29.315 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -393.928880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.928880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.928880 (E_RNA) where: Base-Base interactions energy: -255.709 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.010 local terms energy: -138.209664 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -32.498 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -368.916796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.916796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.916796 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.411 local terms energy: -113.120188 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -24.805 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -319.453715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.453715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.453715 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -95.724 Base-Backbone interact. energy: 2.748 local terms energy: -107.454671 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -14.955 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -221.430083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430083 (E_RNA) where: Base-Base interactions energy: -136.007 where: short stacking energy: -69.820 Base-Backbone interact. energy: 3.114 local terms energy: -88.537319 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -5.813 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -151.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.633327 (E_RNA) where: Base-Base interactions energy: -77.170 where: short stacking energy: -59.004 Base-Backbone interact. energy: 1.056 local terms energy: -75.519147 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -3.456 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -496.172092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.172092 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.005 local terms energy: -159.945852 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -485.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.817880 (E_RNA) where: Base-Base interactions energy: -334.316 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.102 local terms energy: -151.399662 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.555 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -475.571395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571395 (E_RNA) where: Base-Base interactions energy: -320.361 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.886 local terms energy: -154.324151 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -40.594 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -407.215976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.215976 (E_RNA) where: Base-Base interactions energy: -270.034 where: short stacking energy: -126.491 Base-Backbone interact. energy: -1.682 local terms energy: -135.500516 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.056 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -440.792126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.792126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.792126 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.324 local terms energy: -134.680371 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.376 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -390.746697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.746697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.746697 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -103.842 Base-Backbone interact. energy: -0.065 local terms energy: -130.718669 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -30.303 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -348.433290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.433290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.433290 (E_RNA) where: Base-Base interactions energy: -226.032 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.637 local terms energy: -121.764478 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -26.616 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -352.849008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.849008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.849008 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.189 local terms energy: -106.338585 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -24.666 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: 266 Temperature: 1.300000 Total energy: -137.964960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.964960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.964960 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -42.553 Base-Backbone interact. energy: 0.252 local terms energy: -86.619368 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -4.504 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -212.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.130006 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.722 local terms energy: -77.973796 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -11.846 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -490.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.312731 (E_RNA) where: Base-Base interactions energy: -325.676 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.166 local terms energy: -164.471389 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.765 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -479.515977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515977 (E_RNA) where: Base-Base interactions energy: -332.533 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.323 local terms energy: -146.660804 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -36.666 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -472.402525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402525 (E_RNA) where: Base-Base interactions energy: -326.784 where: short stacking energy: -148.607 Base-Backbone interact. energy: 0.364 local terms energy: -145.982851 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.345 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -428.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808562 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.161 local terms energy: -140.558055 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.012 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -420.435776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.435776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.435776 (E_RNA) where: Base-Base interactions energy: -281.629 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.477 local terms energy: -138.330529 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.694 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -364.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610825 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.338 local terms energy: -122.359136 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -30.752 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -332.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.926773 (E_RNA) where: Base-Base interactions energy: -223.918 where: short stacking energy: -90.522 Base-Backbone interact. energy: 0.145 local terms energy: -109.154695 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -14.393 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -345.371853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.371853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371853 (E_RNA) where: Base-Base interactions energy: -230.768 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.121 local terms energy: -114.483089 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -23.712 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -151.054167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.054167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.054167 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -53.888 Base-Backbone interact. energy: -0.207 local terms energy: -80.677081 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.673 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -214.844088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.844088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.844088 (E_RNA) where: Base-Base interactions energy: -117.213 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.046 local terms energy: -97.584727 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -6.848 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -495.614024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614024 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -146.517 Base-Backbone interact. energy: 2.636 local terms energy: -140.143186 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -39.538 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -491.226028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.226028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226028 (E_RNA) where: Base-Base interactions energy: -333.863 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.167 local terms energy: -157.196404 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.118 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -476.639221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639221 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.107 local terms energy: -152.250988 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.317 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -429.495868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.495868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.495868 (E_RNA) where: Base-Base interactions energy: -289.972 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.367 local terms energy: -139.156246 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -34.346 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -363.753308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.753308 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -98.331 Base-Backbone interact. energy: 0.129 local terms energy: -111.833964 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -20.036 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -374.177312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.177312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.177312 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.462 local terms energy: -119.396092 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -32.307 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -390.781032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.781032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.781032 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -110.553 Base-Backbone interact. energy: -0.333 local terms energy: -122.355742 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -29.470 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -344.983888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.983888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.983888 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.034 local terms energy: -101.443527 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -23.082 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -241.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.485596 (E_RNA) where: Base-Base interactions energy: -139.695 where: short stacking energy: -62.858 Base-Backbone interact. energy: 2.203 local terms energy: -103.994055 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -13.071 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -138.818754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.818754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.818754 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -51.461 Base-Backbone interact. energy: 0.918 local terms energy: -72.992219 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -2.281 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -499.747751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.747751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747751 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.357 local terms energy: -152.443125 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -37.546 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: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -487.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486907 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.168 local terms energy: -154.441156 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -43.832 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -481.697730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.697730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697730 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -139.424 Base-Backbone interact. energy: -1.016 local terms energy: -155.978636 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.211 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -430.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.291569 (E_RNA) where: Base-Base interactions energy: -281.334 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.002 local terms energy: -148.956231 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.600 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -387.134400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.134400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134400 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -115.463 Base-Backbone interact. energy: 1.196 local terms energy: -136.332307 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -31.497 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -399.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.244665 (E_RNA) where: Base-Base interactions energy: -275.819 where: short stacking energy: -126.449 Base-Backbone interact. energy: 0.604 local terms energy: -124.029707 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -27.809 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -374.575241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.575241 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -116.025 Base-Backbone interact. energy: 0.420 local terms energy: -113.797227 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -29.123 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -347.899292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.899292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.899292 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.491 local terms energy: -122.526319 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -24.961 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -212.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.187679 (E_RNA) where: Base-Base interactions energy: -116.657 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.417 local terms energy: -95.113099 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -12.246 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -131.487937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.487937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.487937 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.405 local terms energy: -87.136688 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: 1.557 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -500.991366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991366 (E_RNA) where: Base-Base interactions energy: -339.752 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.526 local terms energy: -160.713193 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.469 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -498.487034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.487034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.487034 (E_RNA) where: Base-Base interactions energy: -347.773 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.295 local terms energy: -150.419467 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.465 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -490.537279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537279 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.607 local terms energy: -156.344107 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.761 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -420.592284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592284 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -131.443 Base-Backbone interact. energy: 2.196 local terms energy: -130.345008 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.703 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -407.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.295271 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.752 local terms energy: -136.628227 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.174 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -383.997966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.997966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.997966 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.201 local terms energy: -131.843925 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -29.882 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -368.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619022 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -101.546 Base-Backbone interact. energy: 0.279 local terms energy: -128.441286 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -27.343 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -383.533879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533879 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.133 local terms energy: -127.688678 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -30.005 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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -128.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.048388 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.081 local terms energy: -72.210484 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -2.246 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -205.187634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.187634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.187634 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -75.976 Base-Backbone interact. energy: -1.343 local terms energy: -80.710565 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -0.655 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -492.324300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324300 (E_RNA) where: Base-Base interactions energy: -331.489 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.205 local terms energy: -160.630996 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -48.742 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -476.481217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.481217 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.047 local terms energy: -141.796956 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.402 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: 271 Temperature: 1.000000 Total energy: -477.259826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.259826 (E_RNA) where: Base-Base interactions energy: -338.529 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.741 local terms energy: -137.989466 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -43.142 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -438.618431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.618431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.618431 (E_RNA) where: Base-Base interactions energy: -294.317 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.397 local terms energy: -143.904148 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -44.195 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -415.413854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413854 (E_RNA) where: Base-Base interactions energy: -271.016 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.285 local terms energy: -144.112391 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -32.516 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -375.090818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090818 (E_RNA) where: Base-Base interactions energy: -244.769 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.553 local terms energy: -129.769121 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -28.012 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -353.577585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.577585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577585 (E_RNA) where: Base-Base interactions energy: -242.518 where: short stacking energy: -117.398 Base-Backbone interact. energy: -0.202 local terms energy: -110.858233 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -26.784 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -356.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.050603 (E_RNA) where: Base-Base interactions energy: -240.731 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.189 local terms energy: -115.130275 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -23.476 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -140.004689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.004689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.004689 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -38.266 Base-Backbone interact. energy: -0.477 local terms energy: -73.566651 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: 1.487 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -131.288731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.288731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.288731 (E_RNA) where: Base-Base interactions energy: -61.883 where: short stacking energy: -49.286 Base-Backbone interact. energy: 0.533 local terms energy: -69.939166 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -0.666 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: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -502.683739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.683739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.683739 (E_RNA) where: Base-Base interactions energy: -348.215 where: short stacking energy: -161.391 Base-Backbone interact. energy: -1.029 local terms energy: -153.439638 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.169 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -480.416809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416809 (E_RNA) where: Base-Base interactions energy: -327.017 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.063 local terms energy: -153.335953 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -45.722 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -479.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761824 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.123 local terms energy: -146.233427 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -42.358 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -422.068320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.068320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068320 (E_RNA) where: Base-Base interactions energy: -291.250 where: short stacking energy: -128.350 Base-Backbone interact. energy: -1.371 local terms energy: -129.447545 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.133 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -379.579776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.579776 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.412 local terms energy: -120.179965 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -24.385 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -414.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.084191 (E_RNA) where: Base-Base interactions energy: -277.873 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.841 local terms energy: -135.370594 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -36.707 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -389.146352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146352 (E_RNA) where: Base-Base interactions energy: -261.743 where: short stacking energy: -116.870 Base-Backbone interact. energy: -0.547 local terms energy: -126.856737 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -364.854201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854201 (E_RNA) where: Base-Base interactions energy: -251.720 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.297 local terms energy: -112.838110 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -31.294 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -143.326908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.326908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.326908 (E_RNA) where: Base-Base interactions energy: -46.629 where: short stacking energy: -27.453 Base-Backbone interact. energy: -1.032 local terms energy: -95.665784 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: 0.084 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -142.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.099562 (E_RNA) where: Base-Base interactions energy: -62.224 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.627 local terms energy: -79.248683 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -493.737298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.737298 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.152 local terms energy: -154.144735 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.463 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -474.479403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.479403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.479403 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.041 local terms energy: -149.576442 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -43.313 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -484.004300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.004300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004300 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -141.481 Base-Backbone interact. energy: -1.148 local terms energy: -145.984599 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.545 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -404.907114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907114 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.354 local terms energy: -125.810845 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -26.561 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -399.557438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557438 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.163 local terms energy: -126.887361 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -27.417 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -394.733530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.733530 (E_RNA) where: Base-Base interactions energy: -269.401 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.991 local terms energy: -124.341006 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -29.708 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -352.456474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.456474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456474 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.672 local terms energy: -103.137039 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.535 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -334.375442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.375442 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.076 local terms energy: -107.248021 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -29.343 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -144.037280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.037280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.037280 (E_RNA) where: Base-Base interactions energy: -60.293 where: short stacking energy: -35.493 Base-Backbone interact. energy: -0.187 local terms energy: -83.557224 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -4.136 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -145.106558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.106558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.106558 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.062 local terms energy: -89.480092 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -4.210 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -500.620942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620942 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -150.321 Base-Backbone interact. energy: -1.883 local terms energy: -163.582114 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -45.741 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -488.925207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925207 (E_RNA) where: Base-Base interactions energy: -337.451 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.884 local terms energy: -150.589877 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.112 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -483.924278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.924278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.924278 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.090 local terms energy: -150.788084 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -38.884 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -418.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.559883 (E_RNA) where: Base-Base interactions energy: -282.875 where: short stacking energy: -131.249 Base-Backbone interact. energy: -0.558 local terms energy: -135.127036 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -39.962 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -401.468466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.468466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468466 (E_RNA) where: Base-Base interactions energy: -276.968 where: short stacking energy: -109.603 Base-Backbone interact. energy: -1.223 local terms energy: -123.278268 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -30.252 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -383.541906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.541906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541906 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.169 local terms energy: -131.038939 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -34.365 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -353.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871105 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -100.052 Base-Backbone interact. energy: -0.380 local terms energy: -120.275733 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -21.994 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -353.117586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.117586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.117586 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -112.135 Base-Backbone interact. energy: 0.139 local terms energy: -103.107320 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -29.138 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -191.549372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.549372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.549372 (E_RNA) where: Base-Base interactions energy: -103.012 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.400 local terms energy: -88.137206 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -7.943 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -130.085893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.085893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.085893 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -19.272 Base-Backbone interact. energy: -0.313 local terms energy: -83.934649 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: 1.943 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -483.910030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910030 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.039 local terms energy: -154.096310 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -47.000 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -489.745778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.745778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745778 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -137.962 Base-Backbone interact. energy: 0.013 local terms energy: -150.504688 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -36.505 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -478.740333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.740333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740333 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.049 local terms energy: -149.772375 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.565 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -430.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095202 (E_RNA) where: Base-Base interactions energy: -292.876 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.795 local terms energy: -136.424497 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -400.256402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.256402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256402 (E_RNA) where: Base-Base interactions energy: -273.774 where: short stacking energy: -122.452 Base-Backbone interact. energy: -1.322 local terms energy: -125.160126 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -32.728 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: 275 Temperature: 1.150000 Total energy: -353.464127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.464127 (E_RNA) where: Base-Base interactions energy: -231.281 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.505 local terms energy: -121.678629 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -22.412 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -359.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464981 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.838 local terms energy: -118.613799 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -20.005 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -348.764150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.764150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.764150 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.052 local terms energy: -101.325547 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -21.150 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -202.053651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.053651 (E_RNA) where: Base-Base interactions energy: -108.125 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.383 local terms energy: -93.544958 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -3.197 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -133.278258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.278258 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.330 local terms energy: -70.985187 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -1.349 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -491.951979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.951979 (E_RNA) where: Base-Base interactions energy: -341.649 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.159 local terms energy: -150.143987 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -40.695 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -491.559829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.559829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.559829 (E_RNA) where: Base-Base interactions energy: -337.133 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.424 local terms energy: -154.002944 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.535 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -494.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.327473 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.046 local terms energy: -156.357684 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -43.818 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -424.522263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.522263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.522263 (E_RNA) where: Base-Base interactions energy: -290.938 where: short stacking energy: -140.110 Base-Backbone interact. energy: 3.032 local terms energy: -136.615939 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -36.974 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -381.959743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.959743 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.291 local terms energy: -123.957286 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -29.492 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: 276 Temperature: 1.150000 Total energy: -353.032932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.032932 (E_RNA) where: Base-Base interactions energy: -221.053 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.224 local terms energy: -131.755479 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -25.962 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -372.714197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714197 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.140 local terms energy: -116.130505 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -25.778 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -343.949514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.949514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.949514 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.588 local terms energy: -123.594361 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -29.178 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -177.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.790200 (E_RNA) where: Base-Base interactions energy: -88.472 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.181 local terms energy: -89.137211 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.596 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -125.169051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.169051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.169051 (E_RNA) where: Base-Base interactions energy: -43.108 where: short stacking energy: -34.857 Base-Backbone interact. energy: -1.806 local terms energy: -80.254752 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 2.747 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -488.944346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.944346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.944346 (E_RNA) where: Base-Base interactions energy: -339.510 where: short stacking energy: -149.670 Base-Backbone interact. energy: 0.879 local terms energy: -150.313214 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.779 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -486.945525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.945525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.945525 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.116 local terms energy: -156.597463 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.212 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -486.880774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.880774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880774 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.644 local terms energy: -157.128927 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.050 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: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -421.739384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.739384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.739384 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.758 local terms energy: -134.712475 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -37.300 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -414.607219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.607219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.607219 (E_RNA) where: Base-Base interactions energy: -274.728 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.473 local terms energy: -139.406753 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -37.016 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -373.057313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.057313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.057313 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.772 local terms energy: -120.735964 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.230 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -354.286984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.286984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286984 (E_RNA) where: Base-Base interactions energy: -234.332 where: short stacking energy: -102.316 Base-Backbone interact. energy: -0.162 local terms energy: -119.793926 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -318.073278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073278 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.332 local terms energy: -117.916973 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -25.244 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -167.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.575019 (E_RNA) where: Base-Base interactions energy: -64.598 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.106 local terms energy: -102.871008 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -2.803 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -166.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618838 (E_RNA) where: Base-Base interactions energy: -61.609 where: short stacking energy: -42.270 Base-Backbone interact. energy: 0.080 local terms energy: -105.089335 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -6.834 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: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -491.583236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583236 (E_RNA) where: Base-Base interactions energy: -339.206 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.025 local terms energy: -152.351295 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.030 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -476.359806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.359806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359806 (E_RNA) where: Base-Base interactions energy: -332.717 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.712 local terms energy: -142.931436 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -458.624301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.624301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624301 (E_RNA) where: Base-Base interactions energy: -310.074 where: short stacking energy: -140.122 Base-Backbone interact. energy: -1.250 local terms energy: -147.300115 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.169 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: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -478.848027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.848027 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.155 local terms energy: -150.944578 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.104 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -376.651925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.651925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.651925 (E_RNA) where: Base-Base interactions energy: -254.472 where: short stacking energy: -109.104 Base-Backbone interact. energy: -1.085 local terms energy: -121.094673 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -24.093 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -375.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.815395 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -108.499 Base-Backbone interact. energy: -0.060 local terms energy: -123.273925 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.196 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -368.810768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.810768 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.026 local terms energy: -114.763208 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -25.814 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -330.703778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703778 (E_RNA) where: Base-Base interactions energy: -230.713 where: short stacking energy: -92.951 Base-Backbone interact. energy: 2.911 local terms energy: -102.900877 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -16.245 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -155.933254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.933254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.933254 (E_RNA) where: Base-Base interactions energy: -63.588 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.252 local terms energy: -92.092461 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -4.167 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -125.135874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135874 (E_RNA) where: Base-Base interactions energy: -41.689 where: short stacking energy: -31.773 Base-Backbone interact. energy: 0.138 local terms energy: -83.584544 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: 2.373 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -488.916494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916494 (E_RNA) where: Base-Base interactions energy: -335.877 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.319 local terms energy: -152.720492 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.048 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -490.217569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217569 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.104 local terms energy: -160.955201 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -42.212 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -429.992899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.992899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.992899 (E_RNA) where: Base-Base interactions energy: -287.267 where: short stacking energy: -133.317 Base-Backbone interact. energy: 0.902 local terms energy: -143.627750 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.395 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: 279 Temperature: 1.050000 Total energy: -466.886385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.886385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886385 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.028 local terms energy: -142.184400 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -45.687 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -377.350654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.350654 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.079 local terms energy: -130.829051 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.856 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -390.679037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.679037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679037 (E_RNA) where: Base-Base interactions energy: -257.492 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.342 local terms energy: -132.845089 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.362 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -379.151269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.151269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.151269 (E_RNA) where: Base-Base interactions energy: -253.678 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.869 local terms energy: -124.603402 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -30.077 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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -339.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350244 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -95.949 Base-Backbone interact. energy: -0.381 local terms energy: -109.283143 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -21.149 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -143.208371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.208371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.208371 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -44.474 Base-Backbone interact. energy: 1.371 local terms energy: -100.105529 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -5.612 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -169.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470249 (E_RNA) where: Base-Base interactions energy: -78.675 where: short stacking energy: -57.582 Base-Backbone interact. energy: 0.501 local terms energy: -91.295980 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -4.654 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: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -487.874308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.874308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.874308 (E_RNA) where: Base-Base interactions energy: -339.136 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.071 local terms energy: -148.667170 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.584 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -477.767531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.767531 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.667 local terms energy: -145.212487 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -38.791 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: 280 Temperature: 1.000000 Total energy: -490.719257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.719257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.719257 (E_RNA) where: Base-Base interactions energy: -342.752 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.005 local terms energy: -147.962895 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.819 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -442.878499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.878499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.878499 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.601 local terms energy: -134.272727 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -37.594 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -388.611238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.611238 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.276 local terms energy: -137.146707 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -32.529 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: 280 Temperature: 1.150000 Total energy: -387.279949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.279949 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -115.514 Base-Backbone interact. energy: 0.257 local terms energy: -134.054872 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.330 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -359.258885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.258885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.258885 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.273 local terms energy: -121.047249 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -28.736 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -376.006850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006850 (E_RNA) where: Base-Base interactions energy: -254.149 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.372 local terms energy: -121.485254 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.695 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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -156.170920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.170920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.170920 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -55.488 Base-Backbone interact. energy: -1.019 local terms energy: -97.252178 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.466 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -157.665890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.665890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.665890 (E_RNA) where: Base-Base interactions energy: -77.069 where: short stacking energy: -50.526 Base-Backbone interact. energy: -0.382 local terms energy: -80.214348 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -1.389 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -503.153680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.153680 (E_RNA) where: Base-Base interactions energy: -340.094 where: short stacking energy: -143.529 Base-Backbone interact. energy: 0.125 local terms energy: -163.184719 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -44.205 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -479.807496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807496 (E_RNA) where: Base-Base interactions energy: -338.255 where: short stacking energy: -135.820 Base-Backbone interact. energy: -1.033 local terms energy: -140.519136 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -34.964 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -480.843657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843657 (E_RNA) where: Base-Base interactions energy: -333.695 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.509 local terms energy: -146.639682 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -45.225 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -424.821461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.821461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.821461 (E_RNA) where: Base-Base interactions energy: -285.145 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.100 local terms energy: -139.576421 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -37.900 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -400.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.685797 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -120.760 Base-Backbone interact. energy: 0.153 local terms energy: -134.078923 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.253 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -372.298597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.298597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.298597 (E_RNA) where: Base-Base interactions energy: -256.124 where: short stacking energy: -115.141 Base-Backbone interact. energy: 0.640 local terms energy: -116.814767 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -23.985 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -378.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.020061 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -105.173 Base-Backbone interact. energy: -1.385 local terms energy: -116.614324 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -25.951 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -350.946965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.946965 (E_RNA) where: Base-Base interactions energy: -231.173 where: short stacking energy: -106.782 Base-Backbone interact. energy: -1.141 local terms energy: -118.632661 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -28.196 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -140.155720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.155720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.155720 (E_RNA) where: Base-Base interactions energy: -51.851 where: short stacking energy: -43.050 Base-Backbone interact. energy: 0.074 local terms energy: -88.378826 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -0.016 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -127.506443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.506443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.506443 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -43.132 Base-Backbone interact. energy: -0.418 local terms energy: -75.874746 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: 5.476 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -494.398431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.398431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398431 (E_RNA) where: Base-Base interactions energy: -347.101 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.353 local terms energy: -146.944866 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -36.179 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -478.655763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655763 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.263 local terms energy: -147.746185 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -41.582 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -476.412816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.412816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412816 (E_RNA) where: Base-Base interactions energy: -324.941 where: short stacking energy: -147.101 Base-Backbone interact. energy: -1.000 local terms energy: -150.471525 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -43.291 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -401.123411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.123411 (E_RNA) where: Base-Base interactions energy: -270.357 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.391 local terms energy: -130.375294 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -30.108 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -403.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.078280 (E_RNA) where: Base-Base interactions energy: -283.077 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.174 local terms energy: -119.827018 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.081 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -366.625220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625220 (E_RNA) where: Base-Base interactions energy: -256.276 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.214 local terms energy: -110.135673 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.498 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -375.604858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.604858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.604858 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.157 local terms energy: -129.431428 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -347.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798558 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.304 local terms energy: -110.539023 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -20.480 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -139.120226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.120226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.120226 (E_RNA) where: Base-Base interactions energy: -57.898 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.102 local terms energy: -81.120183 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -2.036 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -134.518524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.518524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518524 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.080 local terms energy: -83.796029 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -2.431 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -497.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.121819 (E_RNA) where: Base-Base interactions energy: -348.592 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.167 local terms energy: -148.362893 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -35.604 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -484.006547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.006547 (E_RNA) where: Base-Base interactions energy: -331.072 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.353 local terms energy: -152.580841 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -44.761 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -488.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158949 (E_RNA) where: Base-Base interactions energy: -345.837 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.908 local terms energy: -141.413833 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -43.347 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: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -414.225821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.225821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.225821 (E_RNA) where: Base-Base interactions energy: -280.415 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.003 local terms energy: -133.807536 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -32.569 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -402.655562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655562 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -113.773 Base-Backbone interact. energy: -2.358 local terms energy: -136.842056 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -33.820 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -386.634401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634401 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.193 local terms energy: -128.696213 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -33.627 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -356.462214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.462214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462214 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -108.884 Base-Backbone interact. energy: -1.305 local terms energy: -119.964723 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -24.580 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -294.915205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.915205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915205 (E_RNA) where: Base-Base interactions energy: -199.058 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.464 local terms energy: -95.393253 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -7.016 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -172.361907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.361907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.361907 (E_RNA) where: Base-Base interactions energy: -95.576 where: short stacking energy: -51.577 Base-Backbone interact. energy: 0.933 local terms energy: -77.719259 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -7.335 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: 283 Temperature: 1.350000 Total energy: -128.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.464318 (E_RNA) where: Base-Base interactions energy: -49.543 where: short stacking energy: -39.008 Base-Backbone interact. energy: -0.423 local terms energy: -78.497792 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: 1.590 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -490.048604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.048604 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.113 local terms energy: -145.561826 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.697 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -485.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.174770 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -147.790 Base-Backbone interact. energy: 0.307 local terms energy: -145.217898 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.423 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -468.327303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327303 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.164 local terms energy: -132.992294 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -40.793 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -426.608300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.608300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.608300 (E_RNA) where: Base-Base interactions energy: -296.752 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.109 local terms energy: -129.746858 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.748 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -403.156236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.156236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.156236 (E_RNA) where: Base-Base interactions energy: -269.672 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.193 local terms energy: -133.291530 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.303 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -368.080472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.080472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.080472 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.303 local terms energy: -131.772259 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -28.175 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -357.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.009038 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -95.642 Base-Backbone interact. energy: -0.431 local terms energy: -112.446667 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -20.526 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -346.968988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.968988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.968988 (E_RNA) where: Base-Base interactions energy: -244.126 where: short stacking energy: -103.872 Base-Backbone interact. energy: 1.034 local terms energy: -103.876416 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -26.034 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: 284 Temperature: 1.300000 Total energy: -172.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.693586 (E_RNA) where: Base-Base interactions energy: -83.865 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.539 local terms energy: -88.289320 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -2.652 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -133.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.073548 (E_RNA) where: Base-Base interactions energy: -50.447 where: short stacking energy: -40.553 Base-Backbone interact. energy: -0.487 local terms energy: -82.139486 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -3.282 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -498.683996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683996 (E_RNA) where: Base-Base interactions energy: -350.047 where: short stacking energy: -145.117 Base-Backbone interact. energy: -1.038 local terms energy: -147.598687 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.875 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -484.845493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845493 (E_RNA) where: Base-Base interactions energy: -344.987 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.071 local terms energy: -139.787775 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -40.744 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -471.736348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.736348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.736348 (E_RNA) where: Base-Base interactions energy: -327.483 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.801 local terms energy: -145.054696 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -42.167 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -412.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.717110 (E_RNA) where: Base-Base interactions energy: -275.069 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.094 local terms energy: -137.554384 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -31.242 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -415.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.017438 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -125.500 Base-Backbone interact. energy: -0.238 local terms energy: -141.775949 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -37.371 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -384.613920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613920 (E_RNA) where: Base-Base interactions energy: -257.559 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.144 local terms energy: -126.911651 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -27.271 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -365.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.279929 (E_RNA) where: Base-Base interactions energy: -241.038 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.025 local terms energy: -124.217027 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.654 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -356.255107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.255107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.255107 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -107.805 Base-Backbone interact. energy: -1.083 local terms energy: -122.145734 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -25.152 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -138.475251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.475251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.475251 (E_RNA) where: Base-Base interactions energy: -48.738 where: short stacking energy: -46.077 Base-Backbone interact. energy: 1.811 local terms energy: -91.547962 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -7.615 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -165.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666488 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.966 local terms energy: -94.670897 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -8.127 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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -496.860450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.860450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.860450 (E_RNA) where: Base-Base interactions energy: -337.486 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.776 local terms energy: -158.598777 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -43.275 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -492.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952356 (E_RNA) where: Base-Base interactions energy: -342.356 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.100 local terms energy: -150.496074 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -43.375 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -431.132696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132696 (E_RNA) where: Base-Base interactions energy: -284.174 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.543 local terms energy: -146.415556 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -34.306 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -458.537886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537886 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.723 local terms energy: -138.461997 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.869 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -398.922192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922192 (E_RNA) where: Base-Base interactions energy: -258.210 where: short stacking energy: -122.154 Base-Backbone interact. energy: 0.479 local terms energy: -141.191094 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -31.022 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -375.528304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528304 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.775 local terms energy: -116.134423 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -25.646 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -359.737845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.737845 (E_RNA) where: Base-Base interactions energy: -225.575 where: short stacking energy: -104.612 Base-Backbone interact. energy: -1.162 local terms energy: -133.000652 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -34.444 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -342.298499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298499 (E_RNA) where: Base-Base interactions energy: -205.987 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.262 local terms energy: -136.049678 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -159.790401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.790401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.790401 (E_RNA) where: Base-Base interactions energy: -69.941 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.716 local terms energy: -89.133988 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -7.864 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -135.142323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.142323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.142323 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -46.736 Base-Backbone interact. energy: -1.393 local terms energy: -84.381285 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -2.724 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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -492.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.285265 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.579 local terms energy: -150.420574 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.452 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -485.458990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.458990 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -140.187 Base-Backbone interact. energy: 0.191 local terms energy: -155.563095 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -43.580 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -400.383184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.383184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.383184 (E_RNA) where: Base-Base interactions energy: -260.835 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.190 local terms energy: -139.358517 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -33.037 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -473.392327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392327 (E_RNA) where: Base-Base interactions energy: -329.132 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.734 local terms energy: -143.525900 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -43.351 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -399.539290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.539290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.539290 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.163 local terms energy: -129.610222 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -27.405 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: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -372.349972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.349972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.349972 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.743 local terms energy: -116.447413 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -28.578 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -363.158610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158610 (E_RNA) where: Base-Base interactions energy: -241.271 where: short stacking energy: -97.205 Base-Backbone interact. energy: -1.174 local terms energy: -120.714120 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -22.677 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -351.045055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.045055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.045055 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.553 local terms energy: -120.167005 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -28.440 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -135.817983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.817983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.817983 (E_RNA) where: Base-Base interactions energy: -57.559 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.166 local terms energy: -78.093306 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -2.282 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -152.324354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.324354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.324354 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.518 local terms energy: -82.536262 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -5.598 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -505.490871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490871 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.667 local terms energy: -159.005785 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -41.728 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -488.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.151275 (E_RNA) where: Base-Base interactions energy: -334.382 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.215 local terms energy: -153.554709 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -42.600 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -486.480977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.480977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480977 (E_RNA) where: Base-Base interactions energy: -336.009 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.644 local terms energy: -149.827970 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -42.861 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -406.112849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.112849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.112849 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.506 local terms energy: -123.679143 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -31.520 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -384.969413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.969413 (E_RNA) where: Base-Base interactions energy: -249.451 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.027 local terms energy: -135.490794 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -30.180 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -384.913331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.913331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.913331 (E_RNA) where: Base-Base interactions energy: -256.994 where: short stacking energy: -109.537 Base-Backbone interact. energy: 0.841 local terms energy: -128.760388 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -33.102 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -378.583976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.583976 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.824 local terms energy: -127.219966 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -30.079 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.952597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.952597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.952597 (E_RNA) where: Base-Base interactions energy: -219.966 where: short stacking energy: -94.918 Base-Backbone interact. energy: -1.391 local terms energy: -122.594702 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -27.101 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -139.512811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.512811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.512811 (E_RNA) where: Base-Base interactions energy: -66.096 where: short stacking energy: -44.630 Base-Backbone interact. energy: -0.510 local terms energy: -72.907339 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: 1.918 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -117.718148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.718148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.718148 (E_RNA) where: Base-Base interactions energy: -39.925 where: short stacking energy: -36.563 Base-Backbone interact. energy: 0.655 local terms energy: -78.448603 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.596 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -493.158982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158982 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -148.726 Base-Backbone interact. energy: 1.038 local terms energy: -149.451703 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -42.032 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: 289 Temperature: 0.950000 Total energy: -486.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.078461 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.178 local terms energy: -139.709845 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.274 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -479.502696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502696 (E_RNA) where: Base-Base interactions energy: -325.609 where: short stacking energy: -130.880 Base-Backbone interact. energy: 0.464 local terms energy: -154.357785 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -40.313 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -412.948279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948279 (E_RNA) where: Base-Base interactions energy: -276.128 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.142 local terms energy: -136.678067 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.449 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -362.966830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.966830 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.045 local terms energy: -109.568263 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -19.215 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -394.670110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670110 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.722 local terms energy: -134.433691 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -35.412 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -371.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015900 (E_RNA) where: Base-Base interactions energy: -255.464 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.881 local terms energy: -114.671142 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -29.182 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -353.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.111998 (E_RNA) where: Base-Base interactions energy: -244.668 where: short stacking energy: -94.037 Base-Backbone interact. energy: 0.026 local terms energy: -108.470547 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -18.535 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -148.044707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.044707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.044707 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.505 local terms energy: -81.362328 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 6.810 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -134.396924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.396924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.396924 (E_RNA) where: Base-Base interactions energy: -43.050 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.402 local terms energy: -90.944326 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -4.328 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -506.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037864 (E_RNA) where: Base-Base interactions energy: -347.087 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.899 local terms energy: -159.849250 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -43.537 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -471.302833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302833 (E_RNA) where: Base-Base interactions energy: -328.990 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.101 local terms energy: -142.212067 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -43.295 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -485.726083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.726083 (E_RNA) where: Base-Base interactions energy: -340.651 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.476 local terms energy: -144.598848 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -405.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.055147 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.467 local terms energy: -132.017348 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -31.358 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -401.164154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164154 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.434 local terms energy: -128.118142 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -32.508 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -380.851581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.851581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.851581 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.672 local terms energy: -127.884895 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.750 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -360.030902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.030902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.030902 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.511 local terms energy: -115.974423 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -25.194 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -356.694060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.694060 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.126 local terms energy: -126.714912 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -28.916 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -132.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.374523 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.685 local terms energy: -85.865770 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -1.245 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -138.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.609540 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -44.766 Base-Backbone interact. energy: -0.209 local terms energy: -79.293759 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -7.403 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -495.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.312467 (E_RNA) where: Base-Base interactions energy: -350.310 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.373 local terms energy: -144.628928 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.464 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -490.362178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.362178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362178 (E_RNA) where: Base-Base interactions energy: -337.006 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.740 local terms energy: -152.616215 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.850 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -473.738703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.738703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.738703 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.398 local terms energy: -145.297132 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -44.902 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -425.229335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.229335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.229335 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.277 local terms energy: -137.993741 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.625 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -396.580399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580399 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -122.782 Base-Backbone interact. energy: 3.367 local terms energy: -132.386529 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -370.983409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.983409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983409 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.160 local terms energy: -119.646711 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -31.903 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -369.250382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.250382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.250382 (E_RNA) where: Base-Base interactions energy: -232.416 where: short stacking energy: -99.256 Base-Backbone interact. energy: -1.642 local terms energy: -135.191915 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -34.608 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -360.954072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954072 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -113.135 Base-Backbone interact. energy: 0.598 local terms energy: -110.147854 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -27.663 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -144.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.409511 (E_RNA) where: Base-Base interactions energy: -48.355 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.403 local terms energy: -95.651085 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -4.443 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -131.745588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.745588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745588 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.530 local terms energy: -87.312734 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: 3.001 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -493.481141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.481141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.481141 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.147 local terms energy: -146.699334 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -38.455 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: 292 Temperature: 0.950000 Total energy: -489.197971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.197971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197971 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.343 local terms energy: -140.836668 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.894 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -473.785699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785699 (E_RNA) where: Base-Base interactions energy: -334.147 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.180 local terms energy: -139.458143 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.255 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -421.504456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504456 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.365 local terms energy: -139.813368 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.917 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -384.439170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.439170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439170 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -107.485 Base-Backbone interact. energy: 0.348 local terms energy: -128.592057 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -31.007 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -389.140435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140435 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.338 local terms energy: -138.160825 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -31.235 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -363.079195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.079195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.079195 (E_RNA) where: Base-Base interactions energy: -240.271 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.599 local terms energy: -122.208659 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -22.284 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -347.125644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125644 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -104.330 Base-Backbone interact. energy: 5.496 local terms energy: -113.031742 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.417 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -173.021541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.021541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.021541 (E_RNA) where: Base-Base interactions energy: -75.824 where: short stacking energy: -56.061 Base-Backbone interact. energy: -0.122 local terms energy: -97.076143 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -4.741 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -153.652014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.652014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.652014 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.760 local terms energy: -82.880092 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -1.924 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -492.097519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097519 (E_RNA) where: Base-Base interactions energy: -341.583 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.315 local terms energy: -150.199529 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.822 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -477.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.440940 (E_RNA) where: Base-Base interactions energy: -338.748 where: short stacking energy: -140.317 Base-Backbone interact. energy: 0.078 local terms energy: -138.770371 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -35.843 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -482.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567116 (E_RNA) where: Base-Base interactions energy: -340.765 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.243 local terms energy: -141.559822 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -40.671 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -399.247232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.247232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.247232 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.385 local terms energy: -133.023003 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -33.383 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -368.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.923438 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.160 local terms energy: -118.843166 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -388.070003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.070003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.070003 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.388 local terms energy: -122.447283 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -20.111 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -383.884458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.884458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.884458 (E_RNA) where: Base-Base interactions energy: -255.945 where: short stacking energy: -108.062 Base-Backbone interact. energy: 1.032 local terms energy: -128.970779 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -23.079 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -353.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.580385 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.613 local terms energy: -107.372332 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.373 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -155.579009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.579009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.579009 (E_RNA) where: Base-Base interactions energy: -65.280 where: short stacking energy: -54.843 Base-Backbone interact. energy: 0.952 local terms energy: -91.250475 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -5.161 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -178.583055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.583055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.583055 (E_RNA) where: Base-Base interactions energy: -100.715 where: short stacking energy: -46.605 Base-Backbone interact. energy: 1.127 local terms energy: -78.995203 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 0.315 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -493.533185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.533185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.533185 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.543 local terms energy: -154.720234 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -473.292446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.292446 (E_RNA) where: Base-Base interactions energy: -331.019 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.131 local terms energy: -142.142171 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -37.642 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -446.038075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.038075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038075 (E_RNA) where: Base-Base interactions energy: -304.783 where: short stacking energy: -137.392 Base-Backbone interact. energy: 0.622 local terms energy: -141.876120 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.854 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -469.144904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144904 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.079 local terms energy: -146.780892 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.628 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -391.552388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.552388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.552388 (E_RNA) where: Base-Base interactions energy: -262.055 where: short stacking energy: -119.425 Base-Backbone interact. energy: 0.883 local terms energy: -130.380525 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -37.848 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: 294 Temperature: 1.150000 Total energy: -377.432891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432891 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.840 local terms energy: -119.223274 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -30.955 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -343.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136592 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.273 local terms energy: -117.728349 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -25.913 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -340.527835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.527835 (E_RNA) where: Base-Base interactions energy: -234.131 where: short stacking energy: -106.522 Base-Backbone interact. energy: -1.895 local terms energy: -104.501909 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -26.429 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -180.411898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.411898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.411898 (E_RNA) where: Base-Base interactions energy: -89.570 where: short stacking energy: -61.394 Base-Backbone interact. energy: -1.184 local terms energy: -89.658491 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -8.603 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -124.105277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.105277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.105277 (E_RNA) where: Base-Base interactions energy: -46.064 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.799 local terms energy: -77.242555 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 5.661 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -496.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.112862 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.021 local terms energy: -148.902636 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -40.697 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -483.396915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.396915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396915 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -134.904 Base-Backbone interact. energy: -2.971 local terms energy: -150.511922 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.143 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -434.561859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.561859 (E_RNA) where: Base-Base interactions energy: -293.520 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.031 local terms energy: -141.010868 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -40.394 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -475.736082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736082 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.070 local terms energy: -145.242271 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -44.957 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -405.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345567 (E_RNA) where: Base-Base interactions energy: -277.589 where: short stacking energy: -118.506 Base-Backbone interact. energy: -1.342 local terms energy: -126.415380 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -33.491 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -370.389347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389347 (E_RNA) where: Base-Base interactions energy: -256.055 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.052 local terms energy: -114.282358 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -26.276 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -349.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.113182 (E_RNA) where: Base-Base interactions energy: -239.623 where: short stacking energy: -102.570 Base-Backbone interact. energy: -1.936 local terms energy: -107.554546 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -328.992880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.992880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.992880 (E_RNA) where: Base-Base interactions energy: -215.796 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.571 local terms energy: -112.626201 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -16.520 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -201.035685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.035685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.035685 (E_RNA) where: Base-Base interactions energy: -122.370 where: short stacking energy: -55.424 Base-Backbone interact. energy: -2.531 local terms energy: -76.135188 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -4.757 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -127.208581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.208581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208581 (E_RNA) where: Base-Base interactions energy: -34.743 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.575 local terms energy: -91.890717 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -0.405 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -499.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239722 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.113 local terms energy: -147.888073 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -39.486 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -484.149417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149417 (E_RNA) where: Base-Base interactions energy: -323.227 where: short stacking energy: -146.323 Base-Backbone interact. energy: -1.047 local terms energy: -159.875450 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -44.216 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -487.521834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.521834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521834 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.008 local terms energy: -160.571307 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.258 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: 296 Temperature: 1.050000 Total energy: -437.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.078738 (E_RNA) where: Base-Base interactions energy: -296.617 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.736 local terms energy: -139.725178 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -34.180 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -367.573599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.573599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.573599 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.686 local terms energy: -127.345705 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -24.226 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -372.687516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.687516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687516 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -109.950 Base-Backbone interact. energy: -1.165 local terms energy: -122.426047 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.195 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -366.485284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.485284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.485284 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.638 local terms energy: -128.449062 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -28.070 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -327.768672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768672 (E_RNA) where: Base-Base interactions energy: -218.874 where: short stacking energy: -92.744 Base-Backbone interact. energy: -1.342 local terms energy: -107.553244 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -16.670 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -178.204520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.204520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.204520 (E_RNA) where: Base-Base interactions energy: -90.281 where: short stacking energy: -51.863 Base-Backbone interact. energy: 0.219 local terms energy: -88.142833 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -3.928 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -130.476880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.476880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.476880 (E_RNA) where: Base-Base interactions energy: -52.926 where: short stacking energy: -44.419 Base-Backbone interact. energy: 0.192 local terms energy: -77.742647 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -2.219 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -505.244693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.244693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.244693 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.771 local terms energy: -156.594559 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -43.325 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -492.796448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.796448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796448 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.663 local terms energy: -154.770908 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -482.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.491405 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.169 local terms energy: -143.624790 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.482 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -398.576708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.576708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576708 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.088 local terms energy: -124.605510 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -30.149 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -412.453563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.453563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.453563 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.520 local terms energy: -133.447965 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -37.656 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -380.284493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.284493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.284493 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.470 local terms energy: -121.793099 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.856 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -350.527308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527308 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -108.363 Base-Backbone interact. energy: -1.034 local terms energy: -111.284036 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.196 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -339.732531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732531 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.327 local terms energy: -107.989044 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -21.401 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -202.994695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994695 (E_RNA) where: Base-Base interactions energy: -113.280 where: short stacking energy: -63.892 Base-Backbone interact. energy: 0.626 local terms energy: -90.340869 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -18.972 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -130.191852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.191852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.191852 (E_RNA) where: Base-Base interactions energy: -44.390 where: short stacking energy: -41.440 Base-Backbone interact. energy: 3.808 local terms energy: -89.610301 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -12.549 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -501.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521423 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.090 local terms energy: -156.316874 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.721 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -502.396351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396351 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.328 local terms energy: -163.968045 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.004 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -497.905341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905341 (E_RNA) where: Base-Base interactions energy: -339.549 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.526 local terms energy: -157.830864 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.047 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -378.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459422 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.950 local terms energy: -119.032980 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -24.315 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: 298 Temperature: 1.100000 Total energy: -407.615705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.615705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.615705 (E_RNA) where: Base-Base interactions energy: -269.870 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.553 local terms energy: -137.192564 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -34.859 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -399.160827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.160827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.160827 (E_RNA) where: Base-Base interactions energy: -274.006 where: short stacking energy: -113.541 Base-Backbone interact. energy: -1.180 local terms energy: -123.974599 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -30.866 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -332.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.530985 (E_RNA) where: Base-Base interactions energy: -210.357 where: short stacking energy: -93.428 Base-Backbone interact. energy: -1.906 local terms energy: -120.268280 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.369 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -360.239446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.239446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239446 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.927 local terms energy: -127.286246 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -24.556 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -205.656449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.656449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656449 (E_RNA) where: Base-Base interactions energy: -108.476 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.361 local terms energy: -96.819084 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -6.566 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -150.122691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.122691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.122691 (E_RNA) where: Base-Base interactions energy: -66.995 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.025 local terms energy: -83.102423 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: 3.812 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -498.326420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326420 (E_RNA) where: Base-Base interactions energy: -342.980 where: short stacking energy: -146.714 Base-Backbone interact. energy: -1.102 local terms energy: -154.243884 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -482.107931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107931 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.153 local terms energy: -144.183184 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -38.668 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -476.442268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442268 (E_RNA) where: Base-Base interactions energy: -332.466 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.160 local terms energy: -143.815963 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.339 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -432.847574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.847574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.847574 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.355 local terms energy: -134.758971 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -384.495778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.495778 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.210 local terms energy: -132.374660 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -30.380 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -369.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.499072 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.177 local terms energy: -118.994553 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -23.308 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -329.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444352 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -103.403 Base-Backbone interact. energy: 0.487 local terms energy: -106.682806 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -14.929 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -359.799486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.799486 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -109.392 Base-Backbone interact. energy: -1.564 local terms energy: -116.688667 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -31.759 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -173.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.042122 (E_RNA) where: Base-Base interactions energy: -80.140 where: short stacking energy: -46.804 Base-Backbone interact. energy: 2.601 local terms energy: -95.502537 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -2.194 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -178.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574159 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -53.495 Base-Backbone interact. energy: -0.255 local terms energy: -86.972651 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -7.672 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -499.953597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.953597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.953597 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.819 local terms energy: -145.012371 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -24.588 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -495.800210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.800210 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.377 local terms energy: -144.465900 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -465.476690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.476690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.476690 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.599 local terms energy: -140.740294 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -46.541 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -415.795930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.795930 (E_RNA) where: Base-Base interactions energy: -291.408 where: short stacking energy: -116.990 Base-Backbone interact. energy: 1.973 local terms energy: -126.360804 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -27.523 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -395.733477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733477 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.927 local terms energy: -127.999796 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -29.675 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -371.990281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990281 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.031 local terms energy: -119.050784 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -34.006 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -372.779517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.779517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.779517 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.079 local terms energy: -133.627804 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -25.434 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -352.903547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903547 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -98.358 Base-Backbone interact. energy: -1.131 local terms energy: -121.366868 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -25.168 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: 300 Temperature: 1.300000 Total energy: -189.210497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.210497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.210497 (E_RNA) where: Base-Base interactions energy: -98.985 where: short stacking energy: -62.571 Base-Backbone interact. energy: -1.303 local terms energy: -88.923132 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -11.038 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -129.719289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.719289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.719289 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.607 local terms energy: -87.425381 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: 1.884 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -499.774411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774411 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.260 local terms energy: -157.140536 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -43.083 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -494.972980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972980 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.358 local terms energy: -145.575846 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.710 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -485.577764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577764 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -151.515 Base-Backbone interact. energy: 1.275 local terms energy: -152.808406 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.048 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -433.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773149 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.477 local terms energy: -128.777034 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -28.850 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -392.794770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.794770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.794770 (E_RNA) where: Base-Base interactions energy: -259.820 where: short stacking energy: -124.900 Base-Backbone interact. energy: 1.401 local terms energy: -134.375486 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -33.026 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: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -385.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.370547 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.796 local terms energy: -123.743680 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -31.714 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -374.608263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.608263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.608263 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.126 local terms energy: -121.925588 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -25.864 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -349.273361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.273361 (E_RNA) where: Base-Base interactions energy: -228.469 where: short stacking energy: -99.902 Base-Backbone interact. energy: 0.276 local terms energy: -121.080524 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -27.892 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -201.685813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.685813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.685813 (E_RNA) where: Base-Base interactions energy: -101.811 where: short stacking energy: -54.224 Base-Backbone interact. energy: 2.107 local terms energy: -101.981875 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -8.314 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -136.291566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.291566 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -40.294 Base-Backbone interact. energy: 0.073 local terms energy: -93.272310 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.552 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -488.626512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626512 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.305 local terms energy: -153.857538 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -38.924 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -483.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.590870 (E_RNA) where: Base-Base interactions energy: -339.489 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.899 local terms energy: -143.203352 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -40.045 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -477.030806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.030806 (E_RNA) where: Base-Base interactions energy: -321.902 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.337 local terms energy: -154.791858 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.444 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -425.805460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.805460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.805460 (E_RNA) where: Base-Base interactions energy: -297.486 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.144 local terms energy: -128.175319 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.858 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -417.982363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.982363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.982363 (E_RNA) where: Base-Base interactions energy: -291.238 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.966 local terms energy: -125.778125 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -39.252 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: 302 Temperature: 1.150000 Total energy: -395.210144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210144 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -122.566 Base-Backbone interact. energy: 1.628 local terms energy: -124.048484 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.745 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -354.379658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379658 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.356 local terms energy: -114.097478 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.340 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -340.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044793 (E_RNA) where: Base-Base interactions energy: -218.795 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.116 local terms energy: -121.133851 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -24.600 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -184.842724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.842724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.842724 (E_RNA) where: Base-Base interactions energy: -87.309 where: short stacking energy: -52.872 Base-Backbone interact. energy: -0.841 local terms energy: -96.692598 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -7.664 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -129.371262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.371262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.371262 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -42.113 Base-Backbone interact. energy: 2.060 local terms energy: -84.509643 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -0.546 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -491.658572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.658572 (E_RNA) where: Base-Base interactions energy: -337.847 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.228 local terms energy: -153.583396 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.061 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -501.343379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.343379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343379 (E_RNA) where: Base-Base interactions energy: -341.835 where: short stacking energy: -153.342 Base-Backbone interact. energy: -2.357 local terms energy: -157.151172 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -469.598052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.598052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.598052 (E_RNA) where: Base-Base interactions energy: -319.621 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.084 local terms energy: -149.892697 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -40.291 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -427.770931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.770931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.770931 (E_RNA) where: Base-Base interactions energy: -293.350 where: short stacking energy: -132.932 Base-Backbone interact. energy: 1.115 local terms energy: -135.535684 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.139 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -428.727195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.727195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727195 (E_RNA) where: Base-Base interactions energy: -294.559 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.166 local terms energy: -134.334459 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -30.653 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -386.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.038353 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.866 local terms energy: -124.485762 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -34.397 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -364.624563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624563 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.975 local terms energy: -104.621307 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -28.461 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -359.512096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512096 (E_RNA) where: Base-Base interactions energy: -237.633 where: short stacking energy: -111.570 Base-Backbone interact. energy: 0.552 local terms energy: -122.430682 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -30.040 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -198.920135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.920135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.920135 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -66.827 Base-Backbone interact. energy: -1.564 local terms energy: -72.707962 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -10.036 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -189.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.018378 (E_RNA) where: Base-Base interactions energy: -99.967 where: short stacking energy: -45.387 Base-Backbone interact. energy: -0.278 local terms energy: -88.773180 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -1.982 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -487.450239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.450239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450239 (E_RNA) where: Base-Base interactions energy: -340.907 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.049 local terms energy: -146.493868 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -40.507 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -484.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492476 (E_RNA) where: Base-Base interactions energy: -335.782 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.041 local terms energy: -148.670113 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -41.408 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -443.371757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371757 (E_RNA) where: Base-Base interactions energy: -308.380 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.658 local terms energy: -134.334628 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -37.802 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -469.042641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.042641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.042641 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.234 local terms energy: -132.345537 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.940 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -420.901460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.901460 (E_RNA) where: Base-Base interactions energy: -285.783 where: short stacking energy: -111.560 Base-Backbone interact. energy: -1.286 local terms energy: -133.832618 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -25.442 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -389.344342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344342 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.394 local terms energy: -126.715612 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -27.220 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -359.654815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.654815 (E_RNA) where: Base-Base interactions energy: -240.850 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.410 local terms energy: -118.394902 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.043 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -340.627678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.627678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.627678 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.088 local terms energy: -109.237599 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -20.274 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -194.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868265 (E_RNA) where: Base-Base interactions energy: -101.889 where: short stacking energy: -48.265 Base-Backbone interact. energy: 0.173 local terms energy: -93.152106 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -5.841 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -133.113753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.113753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.113753 (E_RNA) where: Base-Base interactions energy: -39.226 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.223 local terms energy: -93.663774 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -10.763 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -500.505793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.505793 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.439 local terms energy: -156.446582 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.430 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -464.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.283291 (E_RNA) where: Base-Base interactions energy: -311.693 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.204 local terms energy: -152.386642 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -45.008 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -480.844797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.844797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844797 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.043 local terms energy: -146.219552 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -39.682 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -467.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930780 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -132.410 Base-Backbone interact. energy: -0.732 local terms energy: -135.499771 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -35.577 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -426.834078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.834078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834078 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.084 local terms energy: -126.278885 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.553 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -386.183521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183521 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -126.335 Base-Backbone interact. energy: -0.013 local terms energy: -111.411414 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -30.374 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -386.937918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.937918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937918 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.106 local terms energy: -129.180088 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -34.074 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -323.876266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.876266 (E_RNA) where: Base-Base interactions energy: -208.136 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.252 local terms energy: -115.487964 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -19.730 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: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -179.451255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.451255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.451255 (E_RNA) where: Base-Base interactions energy: -82.325 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.519 local terms energy: -96.606444 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -1.499 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -136.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.234393 (E_RNA) where: Base-Base interactions energy: -53.383 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.584 local terms energy: -82.266731 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -4.427 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: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -495.077711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.077711 (E_RNA) where: Base-Base interactions energy: -335.789 where: short stacking energy: -154.145 Base-Backbone interact. energy: 2.510 local terms energy: -161.798196 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.013 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -459.358045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358045 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.164 local terms energy: -142.059177 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -42.122 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -469.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920494 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.571 local terms energy: -149.337225 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.446 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -481.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.852395 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.110 local terms energy: -142.447474 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.228 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: 306 Temperature: 1.100000 Total energy: -406.960588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.960588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.960588 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -120.734 Base-Backbone interact. energy: 0.281 local terms energy: -128.712186 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.175 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -399.554575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.554575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.554575 (E_RNA) where: Base-Base interactions energy: -284.138 where: short stacking energy: -120.712 Base-Backbone interact. energy: -0.411 local terms energy: -115.005223 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -26.063 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -363.490570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.490570 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.761 local terms energy: -109.415362 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -21.900 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -320.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.246237 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -89.013 Base-Backbone interact. energy: -1.049 local terms energy: -97.732549 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -10.274 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -128.887373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.887373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.887373 (E_RNA) where: Base-Base interactions energy: -48.127 where: short stacking energy: -47.115 Base-Backbone interact. energy: -1.095 local terms energy: -79.664882 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: 1.433 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -156.861437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.861437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.861437 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.175 local terms energy: -92.191728 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -2.939 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -494.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655902 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -151.030 Base-Backbone interact. energy: 0.426 local terms energy: -160.601415 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -44.669 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -495.305981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305981 (E_RNA) where: Base-Base interactions energy: -348.057 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.694 local terms energy: -146.554902 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.038 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -428.835708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.835708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835708 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -124.377 Base-Backbone interact. energy: 0.021 local terms energy: -131.671195 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -33.834 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -473.672248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.672248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.672248 (E_RNA) where: Base-Base interactions energy: -335.524 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.980 local terms energy: -137.168391 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.799 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -428.474969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.474969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.474969 (E_RNA) where: Base-Base interactions energy: -290.293 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.556 local terms energy: -137.626297 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.225 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -417.561745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.561745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561745 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.222 local terms energy: -126.509364 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -29.512 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -359.078264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078264 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.411 local terms energy: -116.567948 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -25.838 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -340.543674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.543674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.543674 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -103.905 Base-Backbone interact. energy: -1.355 local terms energy: -114.178967 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -27.422 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -140.612630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.612630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.612630 (E_RNA) where: Base-Base interactions energy: -61.729 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.080 local terms energy: -78.803649 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: 3.687 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -133.985630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.985630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.985630 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -37.008 Base-Backbone interact. energy: 0.022 local terms energy: -88.667601 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 0.163 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -496.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624420 (E_RNA) where: Base-Base interactions energy: -339.806 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.955 local terms energy: -155.863947 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -41.446 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -492.207150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207150 (E_RNA) where: Base-Base interactions energy: -334.941 where: short stacking energy: -153.542 Base-Backbone interact. energy: 2.218 local terms energy: -159.483594 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.881 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -478.473449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473449 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.761 local terms energy: -151.133071 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -42.458 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -434.309475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.309475 (E_RNA) where: Base-Base interactions energy: -293.420 where: short stacking energy: -128.468 Base-Backbone interact. energy: -1.254 local terms energy: -139.635545 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -33.060 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -419.723230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.723230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.723230 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -121.834 Base-Backbone interact. energy: -1.578 local terms energy: -125.237430 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -26.722 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -389.403268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.403268 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.499 local terms energy: -117.676789 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -33.762 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -383.908226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908226 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.403 local terms energy: -128.497093 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -34.858 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -348.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144433 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.519 local terms energy: -111.846941 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.275 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -162.853976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.853976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.853976 (E_RNA) where: Base-Base interactions energy: -82.171 where: short stacking energy: -39.135 Base-Backbone interact. energy: 0.255 local terms energy: -80.937926 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -3.600 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -137.877494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.877494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.877494 (E_RNA) where: Base-Base interactions energy: -52.489 where: short stacking energy: -50.621 Base-Backbone interact. energy: 1.502 local terms energy: -86.890374 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -17.315 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -498.429262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.429262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429262 (E_RNA) where: Base-Base interactions energy: -340.661 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.344 local terms energy: -157.424834 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.208 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -483.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948724 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.049 local terms energy: -156.493712 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -44.322 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -475.603350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.603350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.603350 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.326 local terms energy: -146.350508 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -43.326 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: 309 Temperature: 1.050000 Total energy: -457.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.979332 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -128.974 Base-Backbone interact. energy: -1.139 local terms energy: -143.075201 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.188 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -396.076963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.076963 (E_RNA) where: Base-Base interactions energy: -267.104 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.088 local terms energy: -128.884954 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -31.887 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -403.030256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.030256 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.104 local terms energy: -129.305861 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -35.206 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -380.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.928765 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.993 local terms energy: -124.238394 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.020 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -345.522193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.522193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.522193 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.455 local terms energy: -110.668259 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -22.309 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -207.224946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.224946 (E_RNA) where: Base-Base interactions energy: -114.615 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.093 local terms energy: -92.517008 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -16.328 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -150.654017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.654017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.654017 (E_RNA) where: Base-Base interactions energy: -70.204 where: short stacking energy: -49.941 Base-Backbone interact. energy: 0.324 local terms energy: -80.773515 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 0.632 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -491.682577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.682577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.682577 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.760 local terms energy: -149.838155 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -41.381 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -481.192869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.192869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.192869 (E_RNA) where: Base-Base interactions energy: -335.243 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.036 local terms energy: -145.914133 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -40.319 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -482.097677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.097677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097677 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.228 local terms energy: -139.874938 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.707 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -463.613709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.613709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.613709 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.910 local terms energy: -138.544182 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.343 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: 310 Temperature: 1.100000 Total energy: -396.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685829 (E_RNA) where: Base-Base interactions energy: -272.504 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.899 local terms energy: -123.282866 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -33.814 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -408.893933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.893933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.893933 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.797 local terms energy: -125.449788 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -30.050 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -371.584938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.584938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.584938 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -95.349 Base-Backbone interact. energy: -1.359 local terms energy: -126.870085 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -28.954 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -359.149755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149755 (E_RNA) where: Base-Base interactions energy: -251.258 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.834 local terms energy: -107.058466 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -29.652 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -214.065325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065325 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -58.325 Base-Backbone interact. energy: -0.195 local terms energy: -84.308619 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -7.240 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: 310 Temperature: 1.350000 Total energy: -138.522955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.522955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.522955 (E_RNA) where: Base-Base interactions energy: -62.179 where: short stacking energy: -54.698 Base-Backbone interact. energy: 0.128 local terms energy: -76.471741 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -2.148 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -499.732773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732773 (E_RNA) where: Base-Base interactions energy: -339.815 where: short stacking energy: -149.261 Base-Backbone interact. energy: -2.852 local terms energy: -157.065768 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -42.469 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -476.684435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.684435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.684435 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.749 local terms energy: -138.370073 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.315 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: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -474.506813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506813 (E_RNA) where: Base-Base interactions energy: -325.201 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.661 local terms energy: -148.644143 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -40.277 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -455.902629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.902629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.902629 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.626 local terms energy: -136.955413 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.691 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -423.782109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.782109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.782109 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -140.188 Base-Backbone interact. energy: -1.205 local terms energy: -122.822170 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -36.006 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -377.682953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682953 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -105.838 Base-Backbone interact. energy: 0.271 local terms energy: -122.447366 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -29.338 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -373.249844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249844 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -108.617 Base-Backbone interact. energy: -1.252 local terms energy: -119.730755 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -31.391 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -356.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.494037 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.117 local terms energy: -119.641029 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -27.255 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -176.891231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.891231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891231 (E_RNA) where: Base-Base interactions energy: -79.344 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.923 local terms energy: -96.624330 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -5.928 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -141.294053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.294053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.294053 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -41.017 Base-Backbone interact. energy: 2.281 local terms energy: -79.657015 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: 1.046 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -496.684072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.684072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.684072 (E_RNA) where: Base-Base interactions energy: -334.060 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.136 local terms energy: -162.488395 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -44.827 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -490.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282611 (E_RNA) where: Base-Base interactions energy: -336.733 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.558 local terms energy: -152.992149 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.278 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -480.068020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.068020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068020 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.137 local terms energy: -138.234509 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -38.954 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: 312 Temperature: 1.050000 Total energy: -447.954551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.954551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.954551 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.561 local terms energy: -132.502024 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.843 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -437.083212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.083212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.083212 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -138.084 Base-Backbone interact. energy: 0.546 local terms energy: -135.437799 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.307 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -381.102677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.102677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.102677 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.193 local terms energy: -136.500509 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -28.520 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -374.490143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490143 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -104.259 Base-Backbone interact. energy: -1.272 local terms energy: -119.052076 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -24.028 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -357.981405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.981405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.981405 (E_RNA) where: Base-Base interactions energy: -235.218 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.597 local terms energy: -122.166374 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -25.275 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: 312 Temperature: 1.300000 Total energy: -161.792526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.792526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.792526 (E_RNA) where: Base-Base interactions energy: -71.227 where: short stacking energy: -50.198 Base-Backbone interact. energy: -0.538 local terms energy: -90.027908 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -10.928 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -151.686327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.686327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.686327 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -31.830 Base-Backbone interact. energy: 0.388 local terms energy: -80.744656 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -0.700 tors. eta vs tors. theta energy: -3.282 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -502.934660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934660 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -150.881 Base-Backbone interact. energy: -1.861 local terms energy: -152.704977 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -41.498 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -487.980514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980514 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.649 local terms energy: -147.132808 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -38.873 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: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -477.782712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.782712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.782712 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.160 local terms energy: -136.660925 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -36.974 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -445.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999313 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -125.581 Base-Backbone interact. energy: 0.268 local terms energy: -141.280162 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -37.880 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -409.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402320 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -115.353 Base-Backbone interact. energy: 0.966 local terms energy: -144.044738 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -34.759 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -382.331107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.331107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331107 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.101 local terms energy: -119.166221 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -31.376 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -367.039407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039407 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.232 local terms energy: -126.106185 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -26.386 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -343.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.193840 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.386 local terms energy: -117.564269 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.080 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -168.525373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.525373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525373 (E_RNA) where: Base-Base interactions energy: -88.417 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.456 local terms energy: -79.652084 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -2.591 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -145.549526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.549526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.549526 (E_RNA) where: Base-Base interactions energy: -62.115 where: short stacking energy: -37.466 Base-Backbone interact. energy: -0.830 local terms energy: -82.604532 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: 0.154 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -492.506778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.506778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506778 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.653 local terms energy: -153.132738 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.037 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -484.149004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149004 (E_RNA) where: Base-Base interactions energy: -329.793 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.213 local terms energy: -154.142332 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.261 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -438.951267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.951267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.951267 (E_RNA) where: Base-Base interactions energy: -303.571 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.920 local terms energy: -134.460265 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.138 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -472.898598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898598 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.892 local terms energy: -132.650552 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.131 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -395.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429869 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.189 local terms energy: -129.677577 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -33.405 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -382.812305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.812305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.812305 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.661 local terms energy: -122.935222 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -30.706 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -372.100433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100433 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -114.159 Base-Backbone interact. energy: 1.495 local terms energy: -120.684250 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -30.698 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -351.341118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.341118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.341118 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.838 local terms energy: -110.333943 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -18.163 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -173.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.099642 (E_RNA) where: Base-Base interactions energy: -95.235 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.007 local terms energy: -77.857695 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -1.784 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -128.659993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.659993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.659993 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -45.488 Base-Backbone interact. energy: 0.533 local terms energy: -83.704623 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 3.773 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -494.343425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.343425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343425 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.084 local terms energy: -148.070638 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -41.847 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -488.406139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.406139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406139 (E_RNA) where: Base-Base interactions energy: -336.599 where: short stacking energy: -148.443 Base-Backbone interact. energy: -1.416 local terms energy: -150.391174 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -469.447801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.447801 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.338 local terms energy: -136.353182 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -33.838 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -466.636710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636710 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.168 local terms energy: -131.161123 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -35.992 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -396.410594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.410594 (E_RNA) where: Base-Base interactions energy: -274.872 where: short stacking energy: -120.511 Base-Backbone interact. energy: 0.136 local terms energy: -121.673728 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -33.815 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -393.312865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.312865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.312865 (E_RNA) where: Base-Base interactions energy: -258.109 where: short stacking energy: -107.010 Base-Backbone interact. energy: -0.548 local terms energy: -134.655960 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -372.208890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208890 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.087 local terms energy: -120.135793 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -33.657 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -360.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350858 (E_RNA) where: Base-Base interactions energy: -240.741 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.249 local terms energy: -119.361172 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -28.438 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -179.911316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.911316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.911316 (E_RNA) where: Base-Base interactions energy: -85.710 where: short stacking energy: -56.243 Base-Backbone interact. energy: -0.286 local terms energy: -93.915539 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -8.997 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -133.176642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.176642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.176642 (E_RNA) where: Base-Base interactions energy: -43.735 where: short stacking energy: -43.735 Base-Backbone interact. energy: 0.779 local terms energy: -90.220492 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -3.848 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -496.925318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.925318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925318 (E_RNA) where: Base-Base interactions energy: -350.218 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.014 local terms energy: -146.720806 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -39.277 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -490.200718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200718 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.859 local terms energy: -144.835195 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -42.470 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -461.642708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.642708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642708 (E_RNA) where: Base-Base interactions energy: -327.256 where: short stacking energy: -133.228 Base-Backbone interact. energy: -1.183 local terms energy: -133.203708 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -35.003 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -470.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527044 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.572 local terms energy: -141.589966 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -40.236 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -403.504282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.504282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.504282 (E_RNA) where: Base-Base interactions energy: -275.467 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.218 local terms energy: -127.818606 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.798 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -383.889480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.889480 (E_RNA) where: Base-Base interactions energy: -252.551 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.055 local terms energy: -131.283994 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -33.676 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -341.024624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.024624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.024624 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -104.210 Base-Backbone interact. energy: -0.215 local terms energy: -118.386928 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -24.256 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -347.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.184899 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.734 local terms energy: -115.352141 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -24.760 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -170.780946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.780946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.780946 (E_RNA) where: Base-Base interactions energy: -76.269 where: short stacking energy: -46.684 Base-Backbone interact. energy: 0.410 local terms energy: -94.921404 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -6.111 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -132.350278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350278 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.180 local terms energy: -85.305552 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 5.568 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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -490.365865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365865 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.609 local terms energy: -145.250877 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.275 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -494.606124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.606124 (E_RNA) where: Base-Base interactions energy: -338.739 where: short stacking energy: -151.771 Base-Backbone interact. energy: 0.105 local terms energy: -155.972034 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.092 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -466.234646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234646 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -140.223 Base-Backbone interact. energy: 0.314 local terms energy: -147.572080 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.980 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -477.841875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841875 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.850 local terms energy: -137.684091 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -38.444 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -396.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.766053 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.533 local terms energy: -134.351596 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -32.978 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: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -384.279391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.279391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.279391 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -124.178 Base-Backbone interact. energy: 0.584 local terms energy: -127.042249 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.463 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -361.710624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.710624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.710624 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.902 local terms energy: -121.840954 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -351.191100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.191100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.191100 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.262 local terms energy: -111.448409 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.027 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -142.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.108300 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -43.505 Base-Backbone interact. energy: -1.229 local terms energy: -78.955814 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -0.245 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -127.726825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.726825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.726825 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.706 local terms energy: -87.093238 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: 4.234 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -495.744298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744298 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.196 local terms energy: -146.202295 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.803 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -487.165880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.165880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.165880 (E_RNA) where: Base-Base interactions energy: -344.285 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.421 local terms energy: -142.460007 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.266 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -479.458227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458227 (E_RNA) where: Base-Base interactions energy: -328.326 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.127 local terms energy: -151.005191 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.043 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -456.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.674224 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.323 local terms energy: -145.655392 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.560 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -381.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.273369 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -104.120 Base-Backbone interact. energy: -1.810 local terms energy: -130.381822 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -25.511 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -376.643864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643864 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.276 local terms energy: -114.455153 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -30.846 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -375.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.766612 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -116.941 Base-Backbone interact. energy: -1.667 local terms energy: -127.883416 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -28.596 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: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -332.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538336 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.115 local terms energy: -123.359995 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -26.197 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -152.251831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.251831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.251831 (E_RNA) where: Base-Base interactions energy: -62.689 where: short stacking energy: -52.154 Base-Backbone interact. energy: 0.252 local terms energy: -89.815006 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -7.285 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -153.832224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.832224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.832224 (E_RNA) where: Base-Base interactions energy: -75.006 where: short stacking energy: -43.868 Base-Backbone interact. energy: 0.312 local terms energy: -79.138644 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: 6.612 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -503.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.297727 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -147.149 Base-Backbone interact. energy: 0.431 local terms energy: -148.762608 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.945 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -484.772149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772149 (E_RNA) where: Base-Base interactions energy: -339.874 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.333 local terms energy: -144.565618 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.583 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -467.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.390116 (E_RNA) where: Base-Base interactions energy: -322.585 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.217 local terms energy: -144.587731 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -42.937 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -445.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947879 (E_RNA) where: Base-Base interactions energy: -307.339 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.617 local terms energy: -137.992460 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -32.249 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -380.024359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.024359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.024359 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.289 local terms energy: -135.103431 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -30.079 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -359.796205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796205 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.442 local terms energy: -126.082760 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -23.126 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -370.406488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.406488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.406488 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.870 local terms energy: -115.006848 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -29.584 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -331.911955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.911955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911955 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -92.308 Base-Backbone interact. energy: -1.137 local terms energy: -120.228072 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -18.862 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -167.197378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.197378 (E_RNA) where: Base-Base interactions energy: -81.253 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.241 local terms energy: -85.703866 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -4.057 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -141.068611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.068611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.068611 (E_RNA) where: Base-Base interactions energy: -55.398 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.663 local terms energy: -85.007486 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -2.920 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: 320 Temperature: 0.900000 Total energy: -495.565785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565785 (E_RNA) where: Base-Base interactions energy: -340.771 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.596 local terms energy: -154.199456 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -40.863 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -489.793024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793024 (E_RNA) where: Base-Base interactions energy: -340.871 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.527 local terms energy: -148.395486 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -36.295 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -477.597693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597693 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -138.549 Base-Backbone interact. energy: -1.038 local terms energy: -143.401303 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.232 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -412.732135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.732135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.732135 (E_RNA) where: Base-Base interactions energy: -291.229 where: short stacking energy: -112.453 Base-Backbone interact. energy: 0.202 local terms energy: -121.705718 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -23.489 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -390.973708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973708 (E_RNA) where: Base-Base interactions energy: -272.150 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.356 local terms energy: -118.467296 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -31.727 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -379.501031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.501031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501031 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.217 local terms energy: -123.091520 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -361.338019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338019 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -100.391 Base-Backbone interact. energy: -1.221 local terms energy: -117.720808 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -27.496 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -337.831678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.831678 (E_RNA) where: Base-Base interactions energy: -222.249 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.426 local terms energy: -115.156187 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -31.777 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -135.098607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.098607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.098607 (E_RNA) where: Base-Base interactions energy: -51.809 where: short stacking energy: -37.683 Base-Backbone interact. energy: -0.433 local terms energy: -82.856550 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -10.027 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -138.062616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.062616 (E_RNA) where: Base-Base interactions energy: -56.494 where: short stacking energy: -37.518 Base-Backbone interact. energy: -0.513 local terms energy: -81.054975 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 1.694 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -498.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417105 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.066 local terms energy: -143.006529 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -45.017 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -483.168475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168475 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.090 local terms energy: -153.896088 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -41.387 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -484.585984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.585984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.585984 (E_RNA) where: Base-Base interactions energy: -340.589 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.163 local terms energy: -143.834379 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.954 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: 321 Temperature: 1.050000 Total energy: -418.628714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.628714 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.920 local terms energy: -125.682072 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -28.297 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -392.167124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167124 (E_RNA) where: Base-Base interactions energy: -270.607 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.131 local terms energy: -121.428897 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -27.467 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -387.061253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.061253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061253 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.107 local terms energy: -121.585207 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -30.470 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -361.427386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.427386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427386 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.324 local terms energy: -114.171420 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -24.838 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -352.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.838282 (E_RNA) where: Base-Base interactions energy: -235.144 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.539 local terms energy: -117.155633 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -27.999 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -150.546364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.546364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.546364 (E_RNA) where: Base-Base interactions energy: -56.835 where: short stacking energy: -50.705 Base-Backbone interact. energy: -1.684 local terms energy: -92.027299 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -5.451 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -140.841020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.841020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.841020 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -46.252 Base-Backbone interact. energy: 0.246 local terms energy: -88.266558 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: 2.291 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -497.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.630120 (E_RNA) where: Base-Base interactions energy: -346.801 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.899 local terms energy: -149.930520 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.444 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -484.300262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300262 (E_RNA) where: Base-Base interactions energy: -335.037 where: short stacking energy: -148.350 Base-Backbone interact. energy: -0.007 local terms energy: -149.256210 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -41.475 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -491.038056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.038056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038056 (E_RNA) where: Base-Base interactions energy: -341.073 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.074 local terms energy: -149.891137 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.713 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -423.265473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.265473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.265473 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.335 local terms energy: -129.811553 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.161 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -386.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.002871 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.361 local terms energy: -132.035804 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -31.557 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -397.802273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802273 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.403 local terms energy: -134.133726 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -33.619 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -366.998826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.998826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998826 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -109.598 Base-Backbone interact. energy: -0.274 local terms energy: -115.623226 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -24.753 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -363.116502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.116502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.116502 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.995 local terms energy: -125.027282 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -28.144 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -138.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.833133 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -45.954 Base-Backbone interact. energy: -0.997 local terms energy: -82.589865 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -1.421 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -131.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.006656 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -36.272 Base-Backbone interact. energy: 0.991 local terms energy: -80.968905 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: 2.217 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -499.675854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.675854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675854 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -151.071 Base-Backbone interact. energy: 0.682 local terms energy: -143.949509 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -41.549 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -488.398350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398350 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -139.991 Base-Backbone interact. energy: 0.622 local terms energy: -143.528543 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.254 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: 323 Temperature: 1.000000 Total energy: -490.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.363318 (E_RNA) where: Base-Base interactions energy: -338.111 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.133 local terms energy: -152.120212 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.422 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -422.928162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.928162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.928162 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.748 local terms energy: -133.580554 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -27.786 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -408.317136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317136 (E_RNA) where: Base-Base interactions energy: -275.275 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.546 local terms energy: -132.495597 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -36.961 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -403.626902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.626902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.626902 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -116.186 Base-Backbone interact. energy: 1.316 local terms energy: -136.970823 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -30.059 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -369.137971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.137971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.137971 (E_RNA) where: Base-Base interactions energy: -250.322 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.041 local terms energy: -118.775237 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -30.862 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -373.093406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.093406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.093406 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -115.402 Base-Backbone interact. energy: 0.206 local terms energy: -122.357904 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -30.704 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -163.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.839259 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -58.621 Base-Backbone interact. energy: 0.066 local terms energy: -77.414457 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -4.867 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -157.232391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.232391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.232391 (E_RNA) where: Base-Base interactions energy: -59.693 where: short stacking energy: -42.338 Base-Backbone interact. energy: -0.460 local terms energy: -97.079524 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -4.015 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: 324 Temperature: 0.900000 Total energy: -503.791465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.791465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.791465 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.295 local terms energy: -160.938703 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.365 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -496.565983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.565983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565983 (E_RNA) where: Base-Base interactions energy: -341.721 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.277 local terms energy: -154.568032 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -39.037 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -485.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835977 (E_RNA) where: Base-Base interactions energy: -340.198 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.217 local terms energy: -145.421191 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -41.002 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -426.567740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567740 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -116.081 Base-Backbone interact. energy: -1.252 local terms energy: -133.337934 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -29.856 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -405.386733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386733 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -130.020 Base-Backbone interact. energy: 1.035 local terms energy: -128.552001 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -31.036 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -381.998625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.998625 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.191 local terms energy: -120.855038 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -32.985 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -363.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971039 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.976 local terms energy: -125.727553 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -25.415 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -354.117008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.117008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.117008 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.120 local terms energy: -116.973924 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -23.519 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -145.705578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.705578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.705578 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -51.581 Base-Backbone interact. energy: 1.857 local terms energy: -83.323210 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -2.599 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -133.422338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.422338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.422338 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.378 local terms energy: -76.066169 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 6.767 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -494.816468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816468 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.061 local terms energy: -158.108757 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.068 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -489.809242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809242 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.059 local terms energy: -152.177356 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.069 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -480.457243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.457243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457243 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.125 local terms energy: -142.084671 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.186 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -414.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.961380 (E_RNA) where: Base-Base interactions energy: -272.467 where: short stacking energy: -111.554 Base-Backbone interact. energy: 0.206 local terms energy: -142.700548 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -16.820 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -442.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977217 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -118.116 Base-Backbone interact. energy: -1.318 local terms energy: -128.031472 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -30.533 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -382.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.917957 (E_RNA) where: Base-Base interactions energy: -244.950 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.382 local terms energy: -137.585375 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -30.439 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -386.771583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.771583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771583 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -116.819 Base-Backbone interact. energy: -1.602 local terms energy: -129.263652 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -31.783 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -360.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.442728 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.788 local terms energy: -109.405571 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -25.616 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -151.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.061979 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.304 local terms energy: -91.894340 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -10.275 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -135.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.378709 (E_RNA) where: Base-Base interactions energy: -48.589 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.436 local terms energy: -86.353911 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -3.848 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -484.452816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452816 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.308 local terms energy: -151.260012 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -21.310 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -492.340616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340616 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.065 local terms energy: -157.432323 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -479.808031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.808031 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.322 local terms energy: -140.943009 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.367 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -421.332911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332911 (E_RNA) where: Base-Base interactions energy: -288.151 where: short stacking energy: -133.521 Base-Backbone interact. energy: -1.092 local terms energy: -132.089446 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -40.191 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -420.071308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.071308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.071308 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.197 local terms energy: -139.097344 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -35.326 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -424.629178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629178 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.411 local terms energy: -134.745166 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.945 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -365.658881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658881 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.121 local terms energy: -111.233700 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -27.746 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -349.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.405536 (E_RNA) where: Base-Base interactions energy: -232.276 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.210 local terms energy: -116.919691 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -20.998 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -141.374722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.374722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.374722 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -40.276 Base-Backbone interact. energy: -0.788 local terms energy: -88.165184 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -0.806 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -131.167993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.167993 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -37.727 Base-Backbone interact. energy: 0.534 local terms energy: -77.306365 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: 5.514 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -492.072176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.072176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.072176 (E_RNA) where: Base-Base interactions energy: -350.605 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.267 local terms energy: -141.199995 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -39.867 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -492.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380851 (E_RNA) where: Base-Base interactions energy: -349.422 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.213 local terms energy: -142.746137 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -35.973 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -477.649161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.649161 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.330 local terms energy: -136.828236 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.118 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -412.144374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.144374 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -115.306 Base-Backbone interact. energy: -1.342 local terms energy: -136.060937 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.018 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -404.490950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.490950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490950 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -115.148 Base-Backbone interact. energy: 0.207 local terms energy: -133.064492 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -32.177 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -412.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988266 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.853 local terms energy: -114.652886 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -32.649 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -369.040872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.040872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.040872 (E_RNA) where: Base-Base interactions energy: -251.912 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.369 local terms energy: -116.759831 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.015 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -345.685628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.685628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.685628 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.665 local terms energy: -120.038095 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -26.587 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -163.449390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.449390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.449390 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -68.520 Base-Backbone interact. energy: 1.533 local terms energy: -87.223298 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -8.793 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -152.270433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.270433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.270433 (E_RNA) where: Base-Base interactions energy: -83.753 where: short stacking energy: -31.597 Base-Backbone interact. energy: -2.283 local terms energy: -66.234795 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: 5.783 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -504.017025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017025 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.283 local terms energy: -145.772718 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.284 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -495.561402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561402 (E_RNA) where: Base-Base interactions energy: -353.616 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.235 local terms energy: -141.710481 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.912 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -489.953020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.953020 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.025 local terms energy: -155.108775 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -47.278 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -377.279118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.279118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279118 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.204 local terms energy: -126.204401 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.698 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -429.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.889134 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.814 local terms energy: -130.499427 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -29.659 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -392.871149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.871149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871149 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.384 local terms energy: -134.514294 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.247 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -346.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428007 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.495 local terms energy: -118.235610 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -25.627 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -348.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.186605 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -92.694 Base-Backbone interact. energy: -0.645 local terms energy: -123.896987 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -184.650112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.650112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.650112 (E_RNA) where: Base-Base interactions energy: -83.973 where: short stacking energy: -61.949 Base-Backbone interact. energy: 2.656 local terms energy: -103.333082 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -8.718 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -138.205192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.205192 (E_RNA) where: Base-Base interactions energy: -59.472 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.490 local terms energy: -78.243456 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -1.497 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -498.936515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.936515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.936515 (E_RNA) where: Base-Base interactions energy: -349.812 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.809 local terms energy: -148.314857 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.379 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: 329 Temperature: 0.950000 Total energy: -485.936326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.936326 (E_RNA) where: Base-Base interactions energy: -331.359 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.340 local terms energy: -154.236982 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.496 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -488.913674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913674 (E_RNA) where: Base-Base interactions energy: -340.438 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.093 local terms energy: -148.383457 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -40.601 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -443.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.810760 (E_RNA) where: Base-Base interactions energy: -307.047 where: short stacking energy: -124.220 Base-Backbone interact. energy: -1.120 local terms energy: -135.643788 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.977 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -373.203798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.203798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.203798 (E_RNA) where: Base-Base interactions energy: -247.854 where: short stacking energy: -100.227 Base-Backbone interact. energy: 0.705 local terms energy: -126.054049 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.196 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -406.318664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.318664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.318664 (E_RNA) where: Base-Base interactions energy: -275.325 where: short stacking energy: -130.697 Base-Backbone interact. energy: 0.466 local terms energy: -131.459782 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -30.389 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -345.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266591 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.157 local terms energy: -113.902878 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -24.946 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -376.450516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.450516 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.479 local terms energy: -127.475832 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -30.841 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -173.400901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.400901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.400901 (E_RNA) where: Base-Base interactions energy: -91.346 where: short stacking energy: -57.448 Base-Backbone interact. energy: 0.233 local terms energy: -82.287528 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: 0.025 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -140.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.440795 (E_RNA) where: Base-Base interactions energy: -65.052 where: short stacking energy: -49.444 Base-Backbone interact. energy: 0.378 local terms energy: -75.767394 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -5.764 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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -500.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751743 (E_RNA) where: Base-Base interactions energy: -349.307 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.265 local terms energy: -151.179601 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -40.097 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: 330 Temperature: 0.950000 Total energy: -494.971941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.971941 (E_RNA) where: Base-Base interactions energy: -339.398 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.808 local terms energy: -154.766330 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.723 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -460.620201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.620201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.620201 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.303 local terms energy: -131.932175 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -32.590 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -474.147048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.147048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.147048 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.910 local terms energy: -136.500898 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -42.341 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -412.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.050575 (E_RNA) where: Base-Base interactions energy: -273.225 where: short stacking energy: -109.885 Base-Backbone interact. energy: 0.223 local terms energy: -139.048802 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -32.962 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -380.358530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358530 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -108.696 Base-Backbone interact. energy: 0.607 local terms energy: -122.879302 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -363.739023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.739023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739023 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.410 local terms energy: -111.006570 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -21.039 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -350.950899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.950899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.950899 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.331 local terms energy: -123.813977 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.332 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -147.896593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.896593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.896593 (E_RNA) where: Base-Base interactions energy: -58.286 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.203 local terms energy: -89.408345 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -4.750 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -136.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.122641 (E_RNA) where: Base-Base interactions energy: -49.338 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.187 local terms energy: -86.597192 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -0.220 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: 331 Temperature: 0.900000 Total energy: -496.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830463 (E_RNA) where: Base-Base interactions energy: -342.559 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.150 local terms energy: -154.121291 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.415 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -453.668294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.668294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.668294 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -130.452 Base-Backbone interact. energy: -1.120 local terms energy: -133.136634 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -36.521 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -488.541778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541778 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.185 local terms energy: -148.378172 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -45.975 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -460.198424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.198424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.198424 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.360 local terms energy: -141.211743 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.912 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -432.802191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.802191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.802191 (E_RNA) where: Base-Base interactions energy: -298.981 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.767 local terms energy: -133.054055 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.562 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -372.920428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920428 (E_RNA) where: Base-Base interactions energy: -253.045 where: short stacking energy: -109.826 Base-Backbone interact. energy: 0.555 local terms energy: -120.430506 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -25.497 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -343.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861213 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -95.219 Base-Backbone interact. energy: 0.755 local terms energy: -116.807343 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -340.020045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.020045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.020045 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -97.816 Base-Backbone interact. energy: -1.329 local terms energy: -106.532400 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -17.539 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -137.672425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.672425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.672425 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.567 local terms energy: -67.424644 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -2.667 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -147.512234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.512234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.512234 (E_RNA) where: Base-Base interactions energy: -55.445 where: short stacking energy: -48.174 Base-Backbone interact. energy: 1.421 local terms energy: -93.488405 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -2.871 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -494.181394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181394 (E_RNA) where: Base-Base interactions energy: -346.970 where: short stacking energy: -143.186 Base-Backbone interact. energy: -1.123 local terms energy: -146.088064 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -38.100 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -457.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004392 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.433 local terms energy: -140.918998 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.027 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -478.374217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.374217 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.253 local terms energy: -155.997026 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -46.788 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -468.346731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.346731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346731 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.207 local terms energy: -123.892086 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -32.777 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -444.792248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792248 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.100 local terms energy: -145.877433 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -42.670 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -401.716096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716096 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.692 local terms energy: -131.232205 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.623 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -369.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.570850 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.954 local terms energy: -118.496194 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -27.206 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: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -341.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.754880 (E_RNA) where: Base-Base interactions energy: -230.848 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.200 local terms energy: -110.707035 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.852 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -165.692122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.692122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.692122 (E_RNA) where: Base-Base interactions energy: -74.077 where: short stacking energy: -49.340 Base-Backbone interact. energy: -1.002 local terms energy: -90.613366 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: 0.737 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -159.911600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.911600 (E_RNA) where: Base-Base interactions energy: -78.230 where: short stacking energy: -52.334 Base-Backbone interact. energy: -1.462 local terms energy: -80.218903 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -4.203 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -498.348499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.348499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.348499 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.510 local terms energy: -146.341866 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -38.593 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -497.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960401 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.747 local terms energy: -158.099267 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.798 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -445.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542669 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.687 local terms energy: -130.131506 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -20.569 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -471.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.396356 (E_RNA) where: Base-Base interactions energy: -335.191 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.112 local terms energy: -136.093377 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.171 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -403.006124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.006124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.006124 (E_RNA) where: Base-Base interactions energy: -275.925 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.140 local terms energy: -126.941798 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -31.439 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -378.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.770788 (E_RNA) where: Base-Base interactions energy: -256.560 where: short stacking energy: -113.569 Base-Backbone interact. energy: 0.037 local terms energy: -122.247827 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -30.521 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -358.006075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.006075 (E_RNA) where: Base-Base interactions energy: -242.562 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.297 local terms energy: -115.147245 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -28.512 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -330.145609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.145609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.145609 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -89.867 Base-Backbone interact. energy: 0.613 local terms energy: -110.825273 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -140.838736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.838736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.838736 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.256 local terms energy: -94.136390 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -7.606 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -139.791801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.791801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.791801 (E_RNA) where: Base-Base interactions energy: -56.442 where: short stacking energy: -47.480 Base-Backbone interact. energy: 0.014 local terms energy: -83.363638 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -4.890 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -494.404875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404875 (E_RNA) where: Base-Base interactions energy: -346.734 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.959 local terms energy: -146.712374 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -36.169 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -488.290864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.290864 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.181 local terms energy: -152.152366 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -44.739 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -479.342987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.342987 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.675 local terms energy: -145.626558 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -41.711 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -443.008419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.008419 (E_RNA) where: Base-Base interactions energy: -300.725 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.397 local terms energy: -141.886636 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -36.026 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -390.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.057756 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.530 local terms energy: -130.861610 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -28.109 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -396.338037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.338037 (E_RNA) where: Base-Base interactions energy: -271.018 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.593 local terms energy: -124.727038 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.294 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -404.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.911175 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -117.211 Base-Backbone interact. energy: 0.389 local terms energy: -136.096812 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -43.898 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -324.102565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.102565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.102565 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -82.200 Base-Backbone interact. energy: 2.119 local terms energy: -119.809134 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -13.623 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -140.807027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.807027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.807027 (E_RNA) where: Base-Base interactions energy: -57.609 where: short stacking energy: -39.915 Base-Backbone interact. energy: 1.595 local terms energy: -84.792717 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -0.502 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -146.469227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.469227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.469227 (E_RNA) where: Base-Base interactions energy: -61.370 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.111 local terms energy: -84.988366 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 7.974 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -487.950776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.950776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.950776 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.731 local terms energy: -144.749144 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.552 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -482.158989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158989 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.708 local terms energy: -146.921644 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.363 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: 335 Temperature: 1.000000 Total energy: -479.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569359 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.389 local terms energy: -160.677189 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.266 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -442.278677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.278677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.278677 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.497 local terms energy: -128.613146 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.366 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -377.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.019811 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.732 local terms energy: -124.927909 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -24.978 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -388.471208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.471208 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.310 local terms energy: -128.429712 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -32.482 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -383.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665456 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -115.201 Base-Backbone interact. energy: -1.368 local terms energy: -131.628916 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -332.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.187841 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -94.832 Base-Backbone interact. energy: 0.013 local terms energy: -115.597896 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -21.122 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -134.037588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.037588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.037588 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.140 local terms energy: -95.070953 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -4.142 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -137.050859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.050859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.050859 (E_RNA) where: Base-Base interactions energy: -46.179 where: short stacking energy: -43.294 Base-Backbone interact. energy: 0.518 local terms energy: -91.389673 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -4.189 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -491.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.792055 (E_RNA) where: Base-Base interactions energy: -344.435 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.230 local terms energy: -147.126544 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -44.565 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -478.684146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.684146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684146 (E_RNA) where: Base-Base interactions energy: -334.466 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.146 local terms energy: -144.071977 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -39.093 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -477.402557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402557 (E_RNA) where: Base-Base interactions energy: -323.230 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.607 local terms energy: -153.564964 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.084 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -442.589745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.589745 (E_RNA) where: Base-Base interactions energy: -299.144 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.886 local terms energy: -142.560237 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -34.897 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -407.260404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260404 (E_RNA) where: Base-Base interactions energy: -276.790 where: short stacking energy: -128.044 Base-Backbone interact. energy: 0.257 local terms energy: -130.727469 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -33.876 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -365.207103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.207103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.207103 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.402 local terms energy: -110.667394 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -18.550 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -358.997395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.997395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997395 (E_RNA) where: Base-Base interactions energy: -238.939 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.118 local terms energy: -119.940373 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -31.665 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -254.799886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.799886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.799886 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -75.059 Base-Backbone interact. energy: -0.841 local terms energy: -106.253667 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -13.757 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -141.134777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.134777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.134777 (E_RNA) where: Base-Base interactions energy: -57.035 where: short stacking energy: -55.878 Base-Backbone interact. energy: 1.279 local terms energy: -85.379053 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: 0.314 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: 336 Temperature: 1.350000 Total energy: -127.564599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.564599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.564599 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -39.238 Base-Backbone interact. energy: 0.490 local terms energy: -86.055982 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -0.678 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: 337 Temperature: 0.900000 Total energy: -504.083544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083544 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -140.827 Base-Backbone interact. energy: -1.190 local terms energy: -156.474285 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -41.977 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: 337 Temperature: 0.950000 Total energy: -491.552238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.552238 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -153.993 Base-Backbone interact. energy: -1.257 local terms energy: -148.186441 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -46.696 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -485.877836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877836 (E_RNA) where: Base-Base interactions energy: -347.747 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.933 local terms energy: -137.198017 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.744 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -430.550100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.550100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550100 (E_RNA) where: Base-Base interactions energy: -299.440 where: short stacking energy: -133.477 Base-Backbone interact. energy: -0.574 local terms energy: -130.536189 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -34.146 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -412.549021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.549021 (E_RNA) where: Base-Base interactions energy: -277.541 where: short stacking energy: -126.966 Base-Backbone interact. energy: 0.224 local terms energy: -135.231425 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -36.168 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -378.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249935 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -111.903 Base-Backbone interact. energy: -1.004 local terms energy: -129.865224 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -31.904 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -356.996394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.996394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.996394 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.678 local terms energy: -121.686874 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -22.753 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -264.660101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.660101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.660101 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -84.916 Base-Backbone interact. energy: -1.263 local terms energy: -95.661589 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -10.288 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -137.123613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.123613 (E_RNA) where: Base-Base interactions energy: -51.197 where: short stacking energy: -34.142 Base-Backbone interact. energy: 0.787 local terms energy: -86.714456 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -0.248 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: 337 Temperature: 1.350000 Total energy: -138.009547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.009547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.009547 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.224 local terms energy: -80.144519 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -4.063 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -495.362506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362506 (E_RNA) where: Base-Base interactions energy: -332.374 where: short stacking energy: -148.223 Base-Backbone interact. energy: -3.239 local terms energy: -159.748929 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.010 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -494.206434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206434 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.642 local terms energy: -151.572316 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -41.312 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -478.815295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815295 (E_RNA) where: Base-Base interactions energy: -327.311 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.324 local terms energy: -151.180215 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -39.214 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -426.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.619359 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -124.064 Base-Backbone interact. energy: -2.776 local terms energy: -141.349012 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -27.640 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -393.910064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.910064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.910064 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.300 local terms energy: -131.692346 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.720 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -385.622068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622068 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.140 local terms energy: -123.520550 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.370 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -368.130369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130369 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.081 local terms energy: -127.675196 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -31.793 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -262.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528316 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.175 local terms energy: -101.394298 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -13.215 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -152.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.041599 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.822 local terms energy: -80.278930 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -7.561 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -149.283044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.283044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.283044 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -43.190 Base-Backbone interact. energy: 0.667 local terms energy: -88.090512 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: 2.294 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -490.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033435 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -150.581 Base-Backbone interact. energy: 0.116 local terms energy: -158.193186 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.545 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -485.104276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.104276 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -140.451 Base-Backbone interact. energy: 0.832 local terms energy: -134.187691 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.500 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -477.146217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.146217 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.101 local terms energy: -142.670553 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -38.408 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -438.769896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.769896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.769896 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -129.388 Base-Backbone interact. energy: 1.022 local terms energy: -135.481150 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.414 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -384.236195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.236195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.236195 (E_RNA) where: Base-Base interactions energy: -248.282 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.272 local terms energy: -135.681748 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -31.450 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -398.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.166901 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.126 local terms energy: -137.662941 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -36.879 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -393.507199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507199 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.004 local terms energy: -128.647719 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.181 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -264.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.316418 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -87.395 Base-Backbone interact. energy: 0.244 local terms energy: -109.959472 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -17.906 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: 339 Temperature: 1.300000 Total energy: -177.591266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.591266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.591266 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -41.133 Base-Backbone interact. energy: -1.010 local terms energy: -88.147020 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -4.528 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -124.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.465450 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -37.910 Base-Backbone interact. energy: 0.610 local terms energy: -81.431715 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -0.834 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -497.498392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.498392 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.832 local terms energy: -143.236396 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -16.555 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -486.322811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.322811 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.515 local terms energy: -156.834628 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -42.218 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -480.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079818 (E_RNA) where: Base-Base interactions energy: -332.099 where: short stacking energy: -146.368 Base-Backbone interact. energy: -2.112 local terms energy: -145.868844 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -43.803 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -448.029626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.029626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029626 (E_RNA) where: Base-Base interactions energy: -306.562 where: short stacking energy: -129.873 Base-Backbone interact. energy: -1.929 local terms energy: -139.538920 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.305 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -419.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.775712 (E_RNA) where: Base-Base interactions energy: -282.463 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.182 local terms energy: -137.130140 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -37.318 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -372.540357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540357 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.169 local terms energy: -137.191115 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -22.307 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -381.673559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.673559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673559 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.377 local terms energy: -123.644799 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -27.962 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -262.042082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.042082 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -70.587 Base-Backbone interact. energy: 0.200 local terms energy: -101.075685 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -13.901 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -160.004444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004444 (E_RNA) where: Base-Base interactions energy: -65.253 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.724 local terms energy: -94.026860 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: 0.364 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -133.972659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.972659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.972659 (E_RNA) where: Base-Base interactions energy: -52.523 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.553 local terms energy: -80.896654 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 0.289 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -506.986243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.986243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986243 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.643 local terms energy: -143.996724 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.357 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -500.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289221 (E_RNA) where: Base-Base interactions energy: -349.264 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.998 local terms energy: -150.027413 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -41.844 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: 341 Temperature: 1.000000 Total energy: -481.537328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.537328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.537328 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.322 local terms energy: -144.060475 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.371 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -440.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.428530 (E_RNA) where: Base-Base interactions energy: -303.894 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.601 local terms energy: -135.933196 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.806 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -433.966231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.966231 (E_RNA) where: Base-Base interactions energy: -297.694 where: short stacking energy: -122.031 Base-Backbone interact. energy: 0.023 local terms energy: -136.295029 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -33.973 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -402.333790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.333790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.333790 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.075 local terms energy: -127.149172 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -36.544 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -362.201288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.201288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.201288 (E_RNA) where: Base-Base interactions energy: -240.366 where: short stacking energy: -109.702 Base-Backbone interact. energy: -1.018 local terms energy: -120.818084 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -28.853 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -256.642209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.642209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.642209 (E_RNA) where: Base-Base interactions energy: -152.767 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.002 local terms energy: -103.873884 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -21.594 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -180.893714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.893714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.893714 (E_RNA) where: Base-Base interactions energy: -89.424 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.177 local terms energy: -91.291931 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -11.133 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -148.613488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.613488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.613488 (E_RNA) where: Base-Base interactions energy: -52.206 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.116 local terms energy: -96.291708 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -6.930 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: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -494.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809625 (E_RNA) where: Base-Base interactions energy: -342.649 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.313 local terms energy: -151.847137 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -40.983 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -479.038801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.038801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038801 (E_RNA) where: Base-Base interactions energy: -335.736 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.017 local terms energy: -143.286105 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.060 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -477.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.231098 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.082 local terms energy: -152.123344 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -44.578 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -421.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.902878 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -141.194 Base-Backbone interact. energy: -1.052 local terms energy: -144.919872 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.091 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -413.279005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.279005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.279005 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -120.691 Base-Backbone interact. energy: 0.276 local terms energy: -124.013973 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -28.508 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -360.367214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.367214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.367214 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.356 local terms energy: -117.085564 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.282 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -371.939710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939710 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.664 local terms energy: -111.750085 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -11.839 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -259.460454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.460454 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.218 local terms energy: -118.112494 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.425 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -182.222259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.222259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.222259 (E_RNA) where: Base-Base interactions energy: -94.854 where: short stacking energy: -46.061 Base-Backbone interact. energy: 1.312 local terms energy: -88.680306 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -2.145 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -130.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.944449 (E_RNA) where: Base-Base interactions energy: -48.602 where: short stacking energy: -48.511 Base-Backbone interact. energy: -0.120 local terms energy: -82.222469 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: 0.857 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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -493.996304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.996304 (E_RNA) where: Base-Base interactions energy: -343.656 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.351 local terms energy: -149.988979 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.122 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -493.667162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.667162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.667162 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.029 local terms energy: -152.491528 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.588 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -479.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.190212 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.578 local terms energy: -140.549537 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -39.628 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -412.564671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.564671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.564671 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -118.337 Base-Backbone interact. energy: -1.109 local terms energy: -121.081717 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -25.116 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -405.640101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.640101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.640101 (E_RNA) where: Base-Base interactions energy: -279.946 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.319 local terms energy: -125.374811 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -30.829 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -373.182267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.182267 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -102.025 Base-Backbone interact. energy: 2.263 local terms energy: -133.260196 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -30.617 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: 343 Temperature: 1.200000 Total energy: -376.762311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762311 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.385 local terms energy: -123.790012 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -30.070 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -272.802428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.802428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.802428 (E_RNA) where: Base-Base interactions energy: -162.588 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.790 local terms energy: -109.424265 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -17.842 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: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -136.143014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.143014 (E_RNA) where: Base-Base interactions energy: -53.721 where: short stacking energy: -40.348 Base-Backbone interact. energy: 1.569 local terms energy: -83.990555 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -3.136 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -133.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.207359 (E_RNA) where: Base-Base interactions energy: -53.658 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.431 local terms energy: -79.117675 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: 2.434 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -500.646261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646261 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.163 local terms energy: -164.848404 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.567 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -484.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.453650 (E_RNA) where: Base-Base interactions energy: -330.562 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.374 local terms energy: -153.517076 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -44.864 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -477.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381493 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.190 local terms energy: -136.427335 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.760 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -423.801916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.801916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.801916 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.224 local terms energy: -139.716586 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.224 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -425.350956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.350956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350956 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -132.634 Base-Backbone interact. energy: 0.551 local terms energy: -127.455611 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -38.233 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -380.868128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868128 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -119.456 Base-Backbone interact. energy: 2.519 local terms energy: -107.967729 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -30.232 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -368.141714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.141714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.141714 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.546 local terms energy: -136.246133 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -27.816 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -245.993896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.993896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.993896 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -82.725 Base-Backbone interact. energy: 0.839 local terms energy: -80.209746 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -10.513 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -142.261739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.261739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.261739 (E_RNA) where: Base-Base interactions energy: -47.112 where: short stacking energy: -30.117 Base-Backbone interact. energy: -1.127 local terms energy: -94.022768 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: 2.585 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -130.851758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.851758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.851758 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -42.538 Base-Backbone interact. energy: 0.173 local terms energy: -85.691633 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -0.215 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -489.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327727 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -152.717 Base-Backbone interact. energy: -1.551 local terms energy: -153.052861 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.500 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -492.403023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.403023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403023 (E_RNA) where: Base-Base interactions energy: -341.602 where: short stacking energy: -155.577 Base-Backbone interact. energy: -2.802 local terms energy: -147.998982 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -484.224239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224239 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.845 local terms energy: -148.167172 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -40.359 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -425.996638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.996638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996638 (E_RNA) where: Base-Base interactions energy: -283.122 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.126 local terms energy: -142.748588 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.272 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -410.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.605074 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.445 local terms energy: -146.675359 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.401 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -373.656957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.656957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.656957 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.885 local terms energy: -120.248790 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -29.470 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: 345 Temperature: 1.200000 Total energy: -374.847462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.847462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.847462 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -99.945 Base-Backbone interact. energy: 0.213 local terms energy: -128.403471 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.732 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -277.373695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373695 (E_RNA) where: Base-Base interactions energy: -187.477 where: short stacking energy: -94.435 Base-Backbone interact. energy: 1.430 local terms energy: -91.326175 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -10.467 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: 345 Temperature: 1.300000 Total energy: -199.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.909195 (E_RNA) where: Base-Base interactions energy: -106.198 where: short stacking energy: -50.638 Base-Backbone interact. energy: -0.296 local terms energy: -93.414547 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -10.203 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -126.795368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.795368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.795368 (E_RNA) where: Base-Base interactions energy: -56.811 where: short stacking energy: -42.577 Base-Backbone interact. energy: -0.787 local terms energy: -69.197514 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -1.773 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -488.544432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.544432 (E_RNA) where: Base-Base interactions energy: -332.968 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.912 local terms energy: -154.664705 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -17.058 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -482.363095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.363095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.363095 (E_RNA) where: Base-Base interactions energy: -335.738 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.096 local terms energy: -146.529757 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -43.088 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -484.238915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.238915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.238915 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -140.366 Base-Backbone interact. energy: -1.201 local terms energy: -148.774489 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.221 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -409.325300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.325300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.325300 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -127.179 Base-Backbone interact. energy: 1.572 local terms energy: -137.066223 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -38.216 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: 346 Temperature: 1.100000 Total energy: -389.747544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.747544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.747544 (E_RNA) where: Base-Base interactions energy: -273.447 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.080 local terms energy: -116.220962 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -26.839 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -417.404634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.404634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.404634 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.840 local terms energy: -136.402390 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -35.288 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -279.104208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104208 (E_RNA) where: Base-Base interactions energy: -163.076 where: short stacking energy: -91.194 Base-Backbone interact. energy: 0.391 local terms energy: -116.418484 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -21.887 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -346.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.152029 (E_RNA) where: Base-Base interactions energy: -236.596 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.141 local terms energy: -109.414648 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.550 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -215.146921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146921 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.251 local terms energy: -94.507400 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -22.495 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -138.999546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.999546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.999546 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -42.471 Base-Backbone interact. energy: 0.026 local terms energy: -74.679431 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -4.000 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -499.604109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604109 (E_RNA) where: Base-Base interactions energy: -345.488 where: short stacking energy: -145.716 Base-Backbone interact. energy: -1.149 local terms energy: -152.966459 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -42.633 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -490.452870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.452870 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.034 local terms energy: -147.781507 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.044 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -480.781263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.781263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781263 (E_RNA) where: Base-Base interactions energy: -341.257 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.910 local terms energy: -138.613616 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -38.631 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -405.856539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856539 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -126.308 Base-Backbone interact. energy: -1.253 local terms energy: -143.321913 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -32.778 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -395.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726274 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.445 local terms energy: -132.195067 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -33.076 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -414.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.078245 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.085 local terms energy: -123.911788 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -34.000 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -254.982070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.982070 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.160 local terms energy: -105.766632 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -13.251 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -355.048207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.048207 (E_RNA) where: Base-Base interactions energy: -239.029 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.770 local terms energy: -115.249452 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -25.213 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -204.937325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.937325 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -64.549 Base-Backbone interact. energy: 0.509 local terms energy: -81.192844 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -7.198 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -133.558764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.558764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.558764 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.044 local terms energy: -92.049072 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: 1.805 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: 348 Temperature: 0.900000 Total energy: -496.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802037 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.077 local terms energy: -153.143268 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -42.305 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -484.610673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.610673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610673 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -139.158 Base-Backbone interact. energy: -1.334 local terms energy: -155.971534 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.347 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -425.257977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.257977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.257977 (E_RNA) where: Base-Base interactions energy: -283.648 where: short stacking energy: -133.921 Base-Backbone interact. energy: -1.091 local terms energy: -140.519125 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -31.942 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -472.643819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.643819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643819 (E_RNA) where: Base-Base interactions energy: -321.645 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.208 local terms energy: -150.791376 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -39.493 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -401.234207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.234207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.234207 (E_RNA) where: Base-Base interactions energy: -272.155 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.328 local terms energy: -128.750650 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.857 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -423.074647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.074647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.074647 (E_RNA) where: Base-Base interactions energy: -286.830 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.617 local terms energy: -135.628499 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -33.749 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -359.724341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.724341 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.296 local terms energy: -123.928690 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -26.892 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -257.551536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.551536 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.413 local terms energy: -105.480415 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -196.877281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.877281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.877281 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.607 local terms energy: -92.717732 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -9.101 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -152.943193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.943193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.943193 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -62.811 Base-Backbone interact. energy: 0.694 local terms energy: -90.194603 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -11.237 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -496.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592667 (E_RNA) where: Base-Base interactions energy: -338.462 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.357 local terms energy: -157.773562 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -41.570 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -488.535357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.535357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535357 (E_RNA) where: Base-Base interactions energy: -343.934 where: short stacking energy: -141.608 Base-Backbone interact. energy: -1.083 local terms energy: -143.518802 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -37.579 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -440.590549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.590549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.590549 (E_RNA) where: Base-Base interactions energy: -297.992 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.382 local terms energy: -142.216628 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -38.947 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: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -476.827001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827001 (E_RNA) where: Base-Base interactions energy: -337.950 where: short stacking energy: -142.601 Base-Backbone interact. energy: 2.341 local terms energy: -141.217827 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.969 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -422.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.538717 (E_RNA) where: Base-Base interactions energy: -297.611 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.187 local terms energy: -124.740872 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -33.084 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -380.576816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.576816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.576816 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.156 local terms energy: -109.834030 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.835 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -393.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946527 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -124.833 Base-Backbone interact. energy: -1.001 local terms energy: -122.762243 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.946 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -241.278237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278237 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.645 local terms energy: -98.620897 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -5.339 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -146.457905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457905 (E_RNA) where: Base-Base interactions energy: -52.109 where: short stacking energy: -43.799 Base-Backbone interact. energy: -0.008 local terms energy: -94.341393 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -4.966 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -135.468977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.468977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.468977 (E_RNA) where: Base-Base interactions energy: -56.116 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.213 local terms energy: -79.139862 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -3.032 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -499.237235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237235 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.352 local terms energy: -153.146386 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -40.182 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -493.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132209 (E_RNA) where: Base-Base interactions energy: -349.582 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.088 local terms energy: -143.461956 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -39.459 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -486.307670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.307670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.307670 (E_RNA) where: Base-Base interactions energy: -329.180 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.123 local terms energy: -157.004565 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -41.235 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -426.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.892647 (E_RNA) where: Base-Base interactions energy: -284.189 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.898 local terms energy: -141.805779 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -37.875 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -411.039502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.039502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.039502 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.151 local terms energy: -144.568734 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.318 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -407.325081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.325081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325081 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.775 local terms energy: -134.119381 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.864 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -366.248090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.248090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.248090 (E_RNA) where: Base-Base interactions energy: -246.455 where: short stacking energy: -103.149 Base-Backbone interact. energy: 2.495 local terms energy: -122.288529 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -26.201 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -249.043087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.043087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.043087 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.146 local terms energy: -105.519686 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.778 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -146.112608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.112608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112608 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.865 local terms energy: -79.074415 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -2.814 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -142.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.775152 (E_RNA) where: Base-Base interactions energy: -60.087 where: short stacking energy: -42.076 Base-Backbone interact. energy: 0.709 local terms energy: -83.396698 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: 1.533 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -487.829850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829850 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -148.713 Base-Backbone interact. energy: 0.429 local terms energy: -153.045831 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -42.007 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -483.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349629 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.371 local terms energy: -144.578959 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -41.729 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -475.868931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868931 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.046 local terms energy: -141.325215 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.165 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -402.683145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.683145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.683145 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.855 local terms energy: -137.319863 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -31.210 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -387.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033953 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.726 local terms energy: -125.926928 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -32.428 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -374.808026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.808026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.808026 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -105.308 Base-Backbone interact. energy: -1.142 local terms energy: -128.082313 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -26.181 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -381.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.868950 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.101 local terms energy: -127.998276 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -31.992 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -268.001251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.001251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.001251 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.289 local terms energy: -117.280278 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -17.189 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -133.284457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.284457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.284457 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -28.832 Base-Backbone interact. energy: 0.884 local terms energy: -85.872262 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: 2.876 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -135.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.519424 (E_RNA) where: Base-Base interactions energy: -49.892 where: short stacking energy: -39.095 Base-Backbone interact. energy: 0.013 local terms energy: -85.640540 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -2.223 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -498.690351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690351 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -148.535 Base-Backbone interact. energy: -1.248 local terms energy: -158.200974 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -44.431 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -488.247783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.247783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.247783 (E_RNA) where: Base-Base interactions energy: -335.596 where: short stacking energy: -150.577 Base-Backbone interact. energy: 0.142 local terms energy: -152.794253 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -42.254 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: 352 Temperature: 1.000000 Total energy: -483.991166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.991166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991166 (E_RNA) where: Base-Base interactions energy: -332.553 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.113 local terms energy: -151.325614 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -40.661 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -431.742470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.742470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742470 (E_RNA) where: Base-Base interactions energy: -289.620 where: short stacking energy: -128.386 Base-Backbone interact. energy: 0.058 local terms energy: -142.179797 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -37.391 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -414.355521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.355521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.355521 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -126.500 Base-Backbone interact. energy: 0.902 local terms energy: -142.821362 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -39.683 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -382.072905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072905 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.063 local terms energy: -132.586200 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -34.994 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -282.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.729782 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.171 local terms energy: -106.746186 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -17.539 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -353.983930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.983930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.983930 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.161 local terms energy: -121.193553 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -26.553 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -137.829920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.829920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.829920 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -29.659 Base-Backbone interact. energy: -1.675 local terms energy: -82.552603 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 3.452 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -137.084967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.084967 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -46.805 Base-Backbone interact. energy: -1.117 local terms energy: -84.318462 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -6.785 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: 353 Temperature: 0.900000 Total energy: -497.283705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283705 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.893 local terms energy: -150.201224 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -42.585 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -493.545033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545033 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.638 local terms energy: -147.525171 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -44.015 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -488.686137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.686137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.686137 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.049 local terms energy: -150.555180 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -38.676 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -407.983550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.983550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.983550 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -121.514 Base-Backbone interact. energy: 0.389 local terms energy: -136.524174 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.250 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -460.810822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.810822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810822 (E_RNA) where: Base-Base interactions energy: -309.142 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.074 local terms energy: -151.595646 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -40.306 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -388.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.999840 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.454 local terms energy: -129.981736 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -25.074 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -281.751954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.751954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.751954 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -91.041 Base-Backbone interact. energy: 0.635 local terms energy: -118.042908 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -29.621 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -376.103690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.103690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.103690 (E_RNA) where: Base-Base interactions energy: -247.002 where: short stacking energy: -108.199 Base-Backbone interact. energy: 0.619 local terms energy: -129.720992 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -31.988 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -147.988457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.988457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.988457 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -25.413 Base-Backbone interact. energy: -0.508 local terms energy: -85.629802 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: 0.837 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -134.411580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.411580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.411580 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -41.582 Base-Backbone interact. energy: 0.623 local terms energy: -93.452856 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: 0.721 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -491.208960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208960 (E_RNA) where: Base-Base interactions energy: -339.252 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.156 local terms energy: -151.800829 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -42.348 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: 354 Temperature: 0.950000 Total energy: -497.899994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.899994 (E_RNA) where: Base-Base interactions energy: -347.792 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.766 local terms energy: -149.342649 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -41.765 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -501.760072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760072 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.177 local terms energy: -148.070055 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -44.729 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -415.774841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.774841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.774841 (E_RNA) where: Base-Base interactions energy: -271.898 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.941 local terms energy: -142.935520 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -35.083 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -435.770013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.770013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770013 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.339 local terms energy: -134.999717 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -39.769 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -357.429347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.429347 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -107.708 Base-Backbone interact. energy: -1.421 local terms energy: -114.330029 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -25.248 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -371.050799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050799 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.187 local terms energy: -125.504483 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -32.375 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -261.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895655 (E_RNA) where: Base-Base interactions energy: -170.622 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.367 local terms energy: -90.905882 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -19.903 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -140.966198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.966198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.966198 (E_RNA) where: Base-Base interactions energy: -51.583 where: short stacking energy: -39.189 Base-Backbone interact. energy: 0.365 local terms energy: -89.748137 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -2.358 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -139.664006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.664006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.664006 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.403 local terms energy: -87.694830 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -0.156 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -497.459829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.459829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459829 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -151.283 Base-Backbone interact. energy: -1.388 local terms energy: -155.231099 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -45.498 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -494.325772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.325772 (E_RNA) where: Base-Base interactions energy: -338.205 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.792 local terms energy: -155.328747 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -41.686 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -482.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.463273 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -140.788 Base-Backbone interact. energy: -1.355 local terms energy: -138.807934 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -38.988 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -428.434396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.434396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.434396 (E_RNA) where: Base-Base interactions energy: -286.312 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.219 local terms energy: -141.903754 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -40.485 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -394.456744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.456744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456744 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.887 local terms energy: -128.197456 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.229 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -369.766852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.766852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.766852 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.469 local terms energy: -125.143842 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -21.345 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -376.606390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.606390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.606390 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.028 local terms energy: -118.428698 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.539 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -271.479602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479602 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -77.191 Base-Backbone interact. energy: 0.911 local terms energy: -107.739203 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -17.652 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -143.658256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.658256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.658256 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -30.161 Base-Backbone interact. energy: 1.417 local terms energy: -98.059372 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: 0.383 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -136.063272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.063272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.063272 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.198 local terms energy: -89.339200 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -6.240 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -498.540868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.540868 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.834 local terms energy: -151.852727 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.277 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -486.762401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.762401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.762401 (E_RNA) where: Base-Base interactions energy: -347.485 where: short stacking energy: -140.348 Base-Backbone interact. energy: -1.369 local terms energy: -137.907802 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -35.473 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -471.780189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.780189 (E_RNA) where: Base-Base interactions energy: -334.699 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.485 local terms energy: -136.596552 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -41.647 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -428.080951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.080951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.080951 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.504 local terms energy: -142.080046 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.356 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -382.104586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104586 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.739 local terms energy: -117.965595 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -27.555 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -404.107101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107101 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.827 local terms energy: -130.117186 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -31.626 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -371.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.776111 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -103.798 Base-Backbone interact. energy: -1.235 local terms energy: -119.178503 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -23.325 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -267.977353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.977353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.977353 (E_RNA) where: Base-Base interactions energy: -155.734 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.372 local terms energy: -111.871922 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -17.490 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -135.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703687 (E_RNA) where: Base-Base interactions energy: -46.734 where: short stacking energy: -41.691 Base-Backbone interact. energy: -0.084 local terms energy: -88.885597 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -0.233 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -144.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.264173 (E_RNA) where: Base-Base interactions energy: -55.641 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.900 local terms energy: -87.722629 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -6.481 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -492.849709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.849709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.849709 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.213 local terms energy: -151.906865 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.848 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -469.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361357 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.140 local terms energy: -143.112725 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.639 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -478.395728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.395728 (E_RNA) where: Base-Base interactions energy: -335.533 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.650 local terms energy: -142.213087 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.703 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -405.599138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.599138 (E_RNA) where: Base-Base interactions energy: -274.190 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.336 local terms energy: -131.073070 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -31.792 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -409.370101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.370101 (E_RNA) where: Base-Base interactions energy: -279.981 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.039 local terms energy: -129.350171 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -30.785 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -384.744034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.744034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744034 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.286 local terms energy: -131.329799 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -32.887 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -381.711366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.711366 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -115.443 Base-Backbone interact. energy: 0.154 local terms energy: -119.393604 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.593 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -254.438329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.438329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.438329 (E_RNA) where: Base-Base interactions energy: -158.504 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.294 local terms energy: -95.640261 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -9.958 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -139.906004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.906004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.906004 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.200 local terms energy: -88.843077 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -5.888 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: 357 Temperature: 1.350000 Total energy: -141.873040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.873040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.873040 (E_RNA) where: Base-Base interactions energy: -46.804 where: short stacking energy: -20.063 Base-Backbone interact. energy: -1.140 local terms energy: -93.929206 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.106 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -501.246860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.246860 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.493 local terms energy: -144.596109 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -39.101 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -497.999472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.999472 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -138.971 Base-Backbone interact. energy: -1.565 local terms energy: -154.400017 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -41.430 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -485.828628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.828628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828628 (E_RNA) where: Base-Base interactions energy: -340.321 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.585 local terms energy: -144.922342 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -411.370657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.370657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.370657 (E_RNA) where: Base-Base interactions energy: -288.139 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.098 local terms energy: -122.133140 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -26.894 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -412.428967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.428967 (E_RNA) where: Base-Base interactions energy: -286.126 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.306 local terms energy: -125.996964 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -390.530091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530091 (E_RNA) where: Base-Base interactions energy: -258.745 where: short stacking energy: -118.096 Base-Backbone interact. energy: 0.593 local terms energy: -132.378342 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -37.316 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -348.440160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.440160 (E_RNA) where: Base-Base interactions energy: -234.869 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.223 local terms energy: -113.348237 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -24.316 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -275.886705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.886705 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.730 local terms energy: -93.825418 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -16.102 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -141.680430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.680430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.680430 (E_RNA) where: Base-Base interactions energy: -57.022 where: short stacking energy: -49.097 Base-Backbone interact. energy: 1.531 local terms energy: -86.189897 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -1.863 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -129.852539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.852539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.852539 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.305 local terms energy: -84.532111 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -2.889 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -508.035258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.035258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.035258 (E_RNA) where: Base-Base interactions energy: -358.029 where: short stacking energy: -146.707 Base-Backbone interact. energy: -1.370 local terms energy: -148.636228 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -40.856 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -491.495479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.495479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495479 (E_RNA) where: Base-Base interactions energy: -339.970 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.275 local terms energy: -151.250444 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -42.279 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -477.026422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026422 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.982 local terms energy: -150.419330 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -45.469 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -418.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.849820 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.838 local terms energy: -134.073263 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -38.465 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -431.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.888259 (E_RNA) where: Base-Base interactions energy: -300.912 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.483 local terms energy: -130.493127 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -371.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886641 (E_RNA) where: Base-Base interactions energy: -252.085 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.403 local terms energy: -119.398357 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -28.178 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -361.537541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.537541 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.218 local terms energy: -133.602587 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -34.556 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -337.349158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349158 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -103.116 Base-Backbone interact. energy: 0.527 local terms energy: -110.421194 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.545 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: 359 Temperature: 1.300000 Total energy: -142.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526162 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -41.717 Base-Backbone interact. energy: -0.205 local terms energy: -80.838450 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -5.424 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -120.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537035 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -33.266 Base-Backbone interact. energy: -0.853 local terms energy: -80.003978 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 7.603 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -505.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631440 (E_RNA) where: Base-Base interactions energy: -351.208 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.105 local terms energy: -154.317792 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -44.282 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -495.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.451838 (E_RNA) where: Base-Base interactions energy: -345.426 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.057 local terms energy: -149.969586 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.113 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -489.883520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.883520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883520 (E_RNA) where: Base-Base interactions energy: -332.786 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.860 local terms energy: -156.238149 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -39.134 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -434.305645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.305645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.305645 (E_RNA) where: Base-Base interactions energy: -292.664 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.081 local terms energy: -141.560742 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -37.451 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -412.132326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.132326 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.786 local terms energy: -137.098846 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.194 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -373.837020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.837020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.837020 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -105.467 Base-Backbone interact. energy: -1.348 local terms energy: -113.769672 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -27.176 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -370.259911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259911 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.548 local terms energy: -106.886819 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -28.176 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -365.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237398 (E_RNA) where: Base-Base interactions energy: -240.929 where: short stacking energy: -110.581 Base-Backbone interact. energy: 0.069 local terms energy: -124.377933 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -30.588 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -138.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.097022 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.062 local terms energy: -95.004921 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -0.135 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -133.059250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.059250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.059250 (E_RNA) where: Base-Base interactions energy: -54.144 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.350 local terms energy: -78.564928 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: 2.499 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -506.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348717 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -142.339 Base-Backbone interact. energy: -2.290 local terms energy: -151.436314 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -40.680 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -498.481150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481150 (E_RNA) where: Base-Base interactions energy: -350.471 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.358 local terms energy: -147.652375 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -41.267 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: 361 Temperature: 1.000000 Total energy: -485.144361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.144361 (E_RNA) where: Base-Base interactions energy: -338.579 where: short stacking energy: -146.892 Base-Backbone interact. energy: -1.014 local terms energy: -145.551245 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -41.568 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -440.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240523 (E_RNA) where: Base-Base interactions energy: -304.570 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.027 local terms energy: -135.643025 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.528 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -409.781239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.781239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.781239 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.195 local terms energy: -143.570407 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.299 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -368.797603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.797603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.797603 (E_RNA) where: Base-Base interactions energy: -238.127 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.721 local terms energy: -129.949137 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -31.144 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -361.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.848161 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -112.948 Base-Backbone interact. energy: 0.004 local terms energy: -113.742011 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -31.380 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -362.385087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.385087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385087 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.039 local terms energy: -119.965657 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -26.260 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: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -147.356441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.356441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356441 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.686 local terms energy: -82.533324 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -2.320 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -140.301990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.301990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.301990 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -44.410 Base-Backbone interact. energy: 1.103 local terms energy: -91.265713 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -0.723 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -491.583600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583600 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.169 local terms energy: -147.344458 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.083 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -488.319031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.319031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319031 (E_RNA) where: Base-Base interactions energy: -343.117 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.245 local terms energy: -144.957343 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.224 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -476.748067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748067 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.123 local terms energy: -141.120193 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.783 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -429.158993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158993 (E_RNA) where: Base-Base interactions energy: -282.120 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.052 local terms energy: -146.987107 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.953 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -386.650989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.650989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.650989 (E_RNA) where: Base-Base interactions energy: -252.595 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.257 local terms energy: -133.799824 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -31.798 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -363.068022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.068022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.068022 (E_RNA) where: Base-Base interactions energy: -244.696 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.799 local terms energy: -117.572977 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.450 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -365.529168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.529168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.529168 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.693 local terms energy: -103.856440 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.234 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -342.665114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665114 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -95.417 Base-Backbone interact. energy: 3.619 local terms energy: -122.559648 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -25.645 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -138.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.530502 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -45.662 Base-Backbone interact. energy: -0.685 local terms energy: -80.085614 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -2.962 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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -129.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.448743 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.290 local terms energy: -84.372731 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -4.336 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -499.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.498133 (E_RNA) where: Base-Base interactions energy: -347.385 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.140 local terms energy: -151.973568 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -39.478 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -490.423792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423792 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.348 local terms energy: -148.620312 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -42.448 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -480.506197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506197 (E_RNA) where: Base-Base interactions energy: -336.294 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.169 local terms energy: -144.043265 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.592 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -436.539147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.539147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.539147 (E_RNA) where: Base-Base interactions energy: -289.061 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.450 local terms energy: -147.028416 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.904 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -413.062961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.062961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.062961 (E_RNA) where: Base-Base interactions energy: -283.150 where: short stacking energy: -116.403 Base-Backbone interact. energy: -1.697 local terms energy: -128.215809 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -28.192 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -377.036940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.036940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036940 (E_RNA) where: Base-Base interactions energy: -250.468 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.818 local terms energy: -125.750766 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -32.347 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -369.465954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.465954 (E_RNA) where: Base-Base interactions energy: -247.725 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.696 local terms energy: -121.044644 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -27.313 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -345.107385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107385 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.304 local terms energy: -115.845752 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -25.569 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -145.538519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.538519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.538519 (E_RNA) where: Base-Base interactions energy: -70.650 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.263 local terms energy: -74.624733 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -6.138 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -122.145430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.145430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.145430 (E_RNA) where: Base-Base interactions energy: -50.290 where: short stacking energy: -44.005 Base-Backbone interact. energy: 0.164 local terms energy: -72.019640 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -6.693 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -498.966808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966808 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.082 local terms energy: -159.533846 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -43.330 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -491.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.108571 (E_RNA) where: Base-Base interactions energy: -344.285 where: short stacking energy: -150.391 Base-Backbone interact. energy: -1.053 local terms energy: -145.770525 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -43.258 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -478.621328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.621328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621328 (E_RNA) where: Base-Base interactions energy: -326.900 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.107 local terms energy: -151.614099 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -42.083 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -416.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.110212 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.077 local terms energy: -131.145033 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -36.051 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: 364 Temperature: 1.100000 Total energy: -416.136865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.136865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.136865 (E_RNA) where: Base-Base interactions energy: -290.140 where: short stacking energy: -118.216 Base-Backbone interact. energy: 0.282 local terms energy: -126.279592 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -28.807 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -388.693771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.693771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.693771 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.707 local terms energy: -132.654123 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -28.503 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -343.306978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.306978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.306978 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.043 local terms energy: -126.829193 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -22.595 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -359.881143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.881143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.881143 (E_RNA) where: Base-Base interactions energy: -233.991 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.901 local terms energy: -124.988826 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -29.378 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -129.594927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.594927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594927 (E_RNA) where: Base-Base interactions energy: -43.020 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.494 local terms energy: -86.080366 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 0.734 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -136.129802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.129802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129802 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -47.953 Base-Backbone interact. energy: 0.404 local terms energy: -87.100431 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -5.022 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -501.835345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835345 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.400 local terms energy: -148.967747 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -42.200 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -485.874986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874986 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.833 local terms energy: -150.169811 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -40.341 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -483.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.128565 (E_RNA) where: Base-Base interactions energy: -345.096 where: short stacking energy: -152.080 Base-Backbone interact. energy: -2.526 local terms energy: -135.506823 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.679 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -407.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760463 (E_RNA) where: Base-Base interactions energy: -258.534 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.211 local terms energy: -149.015080 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.823 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -414.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.283943 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.116 local terms energy: -138.876306 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.922 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -391.720088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.720088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.720088 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -106.280 Base-Backbone interact. energy: -1.272 local terms energy: -126.668373 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.023 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -358.456732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.456732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456732 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -98.573 Base-Backbone interact. energy: -1.237 local terms energy: -121.184621 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -27.526 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -348.453749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.453749 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.449 local terms energy: -110.347042 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -21.455 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -143.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.901165 (E_RNA) where: Base-Base interactions energy: -51.802 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.242 local terms energy: -91.856641 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -4.551 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -132.073378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.073378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073378 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -36.370 Base-Backbone interact. energy: 0.215 local terms energy: -95.275873 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -0.685 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -506.868458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868458 (E_RNA) where: Base-Base interactions energy: -359.873 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.921 local terms energy: -146.075349 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.027 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -489.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.947804 (E_RNA) where: Base-Base interactions energy: -340.403 where: short stacking energy: -138.859 Base-Backbone interact. energy: -1.037 local terms energy: -148.507902 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -39.401 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -473.033588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.033588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033588 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.195 local terms energy: -136.334527 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.774 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -416.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.894803 (E_RNA) where: Base-Base interactions energy: -278.242 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.213 local terms energy: -138.439905 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -32.971 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -413.770451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.770451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.770451 (E_RNA) where: Base-Base interactions energy: -276.173 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.354 local terms energy: -137.243349 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -34.467 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -403.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.573142 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.259 local terms energy: -130.666347 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.061 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -352.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320128 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.631 local terms energy: -121.579482 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -25.646 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -343.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704098 (E_RNA) where: Base-Base interactions energy: -218.325 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.201 local terms energy: -125.178902 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -28.135 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -148.879683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.879683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.879683 (E_RNA) where: Base-Base interactions energy: -55.631 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.462 local terms energy: -92.786409 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: 3.236 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -136.875563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875563 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -34.157 Base-Backbone interact. energy: -0.199 local terms energy: -80.347510 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: 4.421 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -495.135241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.135241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135241 (E_RNA) where: Base-Base interactions energy: -352.445 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.262 local terms energy: -142.428543 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.094 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -484.182684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182684 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.869 local terms energy: -143.606268 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.974 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -481.295365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.295365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295365 (E_RNA) where: Base-Base interactions energy: -332.837 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.326 local terms energy: -148.132581 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.882 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -400.195765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.195765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.195765 (E_RNA) where: Base-Base interactions energy: -266.528 where: short stacking energy: -125.137 Base-Backbone interact. energy: 0.696 local terms energy: -134.364376 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.668 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -382.643257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643257 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.202 local terms energy: -130.547881 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -34.152 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -402.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.006798 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.051 local terms energy: -125.142574 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -29.242 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -367.378474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.378474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.378474 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -104.765 Base-Backbone interact. energy: 0.532 local terms energy: -119.173215 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -26.098 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -342.589508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.589508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.589508 (E_RNA) where: Base-Base interactions energy: -228.816 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.420 local terms energy: -113.353638 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -22.189 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -132.350409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350409 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -36.603 Base-Backbone interact. energy: -0.738 local terms energy: -85.663121 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: 2.952 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: 367 Temperature: 1.350000 Total energy: -137.977810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.977810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977810 (E_RNA) where: Base-Base interactions energy: -61.194 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.650 local terms energy: -76.133565 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: 1.612 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -490.823564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823564 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.189 local terms energy: -160.650910 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -38.129 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -487.253941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.253941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253941 (E_RNA) where: Base-Base interactions energy: -336.525 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.273 local terms energy: -150.456622 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.918 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -478.700194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.700194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.700194 (E_RNA) where: Base-Base interactions energy: -334.913 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.427 local terms energy: -143.360809 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.619 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -409.346747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.346747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.346747 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -119.906 Base-Backbone interact. energy: 2.013 local terms energy: -136.248691 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.607 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -392.778149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.778149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778149 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.880 local terms energy: -121.500077 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -33.815 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -376.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.547061 (E_RNA) where: Base-Base interactions energy: -242.521 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.294 local terms energy: -133.732348 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.011 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -373.862762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862762 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -114.994 Base-Backbone interact. energy: -0.131 local terms energy: -118.893964 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -29.905 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -317.259957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.259957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.259957 (E_RNA) where: Base-Base interactions energy: -206.215 where: short stacking energy: -91.553 Base-Backbone interact. energy: 0.310 local terms energy: -111.355204 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -17.691 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -144.460771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.460771 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -39.306 Base-Backbone interact. energy: 1.108 local terms energy: -93.070465 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: 6.166 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -150.776490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.776490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.776490 (E_RNA) where: Base-Base interactions energy: -61.891 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.283 local terms energy: -88.602767 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -2.484 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -499.845128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845128 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.137 local terms energy: -153.969419 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.523 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -494.829204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829204 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.522 local terms energy: -146.316125 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -44.201 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -481.948971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948971 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -139.432 Base-Backbone interact. energy: -1.378 local terms energy: -145.560198 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -41.582 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -427.164204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.164204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.164204 (E_RNA) where: Base-Base interactions energy: -290.964 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.238 local terms energy: -135.962051 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -39.039 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -399.271860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.271860 (E_RNA) where: Base-Base interactions energy: -274.164 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.610 local terms energy: -124.497474 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -36.740 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -382.196265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.196265 (E_RNA) where: Base-Base interactions energy: -257.550 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.689 local terms energy: -123.956369 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -31.253 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -358.423018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.423018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.423018 (E_RNA) where: Base-Base interactions energy: -241.332 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.733 local terms energy: -116.357216 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -27.202 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -327.098453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.098453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098453 (E_RNA) where: Base-Base interactions energy: -222.222 where: short stacking energy: -103.968 Base-Backbone interact. energy: -1.162 local terms energy: -103.714381 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -23.992 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -139.662612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.662612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.662612 (E_RNA) where: Base-Base interactions energy: -38.813 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.279 local terms energy: -100.570274 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -4.427 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -129.269595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269595 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.514 local terms energy: -83.111537 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -1.846 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -496.413294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.413294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.413294 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.297 local terms energy: -163.917099 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.440 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -487.422355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.422355 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -144.034 Base-Backbone interact. energy: 0.926 local terms energy: -155.242432 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -41.423 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -430.196057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.196057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.196057 (E_RNA) where: Base-Base interactions energy: -296.738 where: short stacking energy: -127.731 Base-Backbone interact. energy: 0.810 local terms energy: -134.268174 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -36.665 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -466.482821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.482821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.482821 (E_RNA) where: Base-Base interactions energy: -316.021 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.858 local terms energy: -149.603823 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -39.768 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -403.290472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.290472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.290472 (E_RNA) where: Base-Base interactions energy: -275.022 where: short stacking energy: -125.584 Base-Backbone interact. energy: 1.917 local terms energy: -130.185227 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.596 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -389.514760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514760 (E_RNA) where: Base-Base interactions energy: -263.633 where: short stacking energy: -118.597 Base-Backbone interact. energy: 0.901 local terms energy: -126.782759 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -34.981 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: 370 Temperature: 1.200000 Total energy: -327.514470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.514470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.514470 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.125 local terms energy: -100.696429 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -12.642 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -358.034848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034848 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.694 local terms energy: -119.996256 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -26.378 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -150.809677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.809677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.809677 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -44.880 Base-Backbone interact. energy: -0.526 local terms energy: -83.204315 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: 3.718 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -141.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.027691 (E_RNA) where: Base-Base interactions energy: -50.993 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.192 local terms energy: -89.842815 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -3.582 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -497.353110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.353110 (E_RNA) where: Base-Base interactions energy: -346.608 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.101 local terms energy: -150.643747 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -41.733 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: 371 Temperature: 0.950000 Total energy: -484.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.668085 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.146 local terms energy: -151.198097 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -41.683 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -431.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.592066 (E_RNA) where: Base-Base interactions energy: -293.052 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.767 local terms energy: -137.772913 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.356 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -474.050008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050008 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.098 local terms energy: -141.349182 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -40.791 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -401.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.150113 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -130.040 Base-Backbone interact. energy: 0.153 local terms energy: -128.453380 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.783 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -369.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.609359 (E_RNA) where: Base-Base interactions energy: -239.233 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.739 local terms energy: -129.636578 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -30.133 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -359.532632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.532632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532632 (E_RNA) where: Base-Base interactions energy: -240.308 where: short stacking energy: -114.113 Base-Backbone interact. energy: 1.398 local terms energy: -120.622325 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -25.902 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -331.521655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.521655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.521655 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -85.194 Base-Backbone interact. energy: -1.075 local terms energy: -110.545394 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -15.069 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -178.047495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.047495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.047495 (E_RNA) where: Base-Base interactions energy: -88.046 where: short stacking energy: -57.406 Base-Backbone interact. energy: 0.050 local terms energy: -90.051524 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -13.775 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -144.217203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.217203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.217203 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.697 local terms energy: -94.006516 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -16.114 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -506.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689828 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.122 local terms energy: -158.190168 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.678 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -479.039285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.039285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039285 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -144.556 Base-Backbone interact. energy: -2.200 local terms energy: -147.155261 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -44.205 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -481.087538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087538 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.379 local terms energy: -140.898891 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -40.350 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -397.685434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685434 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.597 local terms energy: -131.079274 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -31.859 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: 372 Temperature: 1.100000 Total energy: -433.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.060470 (E_RNA) where: Base-Base interactions energy: -300.329 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.273 local terms energy: -132.458685 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.527 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -392.735558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.735558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735558 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.455 local terms energy: -134.624967 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -28.759 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: 372 Temperature: 1.200000 Total energy: -328.274537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.274537 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.610 local terms energy: -110.985319 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -17.115 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -347.199467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.199467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.199467 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.366 local terms energy: -115.640125 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -18.357 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: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -196.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.919262 (E_RNA) where: Base-Base interactions energy: -101.453 where: short stacking energy: -62.893 Base-Backbone interact. energy: -2.347 local terms energy: -93.118727 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -5.838 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: 372 Temperature: 1.350000 Total energy: -138.446989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.446989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.446989 (E_RNA) where: Base-Base interactions energy: -52.293 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.652 local terms energy: -85.501479 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -1.072 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -497.947312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.947312 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.046 local terms energy: -147.435946 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -40.227 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -494.022973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022973 (E_RNA) where: Base-Base interactions energy: -338.503 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.713 local terms energy: -154.807761 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -40.679 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -483.463653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.463653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463653 (E_RNA) where: Base-Base interactions energy: -341.674 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.770 local terms energy: -141.019757 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.253 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -435.943636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.943636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.943636 (E_RNA) where: Base-Base interactions energy: -297.188 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.280 local terms energy: -138.475741 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.835 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -382.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.001622 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.086 local terms energy: -127.277678 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -26.296 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -384.142603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.142603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.142603 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.383 local terms energy: -124.758035 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.373 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -367.757259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.757259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.757259 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.945 local terms energy: -121.047506 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -31.165 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -344.329362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.329362 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.299 local terms energy: -103.227174 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -22.588 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -208.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.341095 (E_RNA) where: Base-Base interactions energy: -118.442 where: short stacking energy: -67.320 Base-Backbone interact. energy: 1.030 local terms energy: -90.929575 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -8.699 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -131.986265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.986265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.986265 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.160 local terms energy: -90.480200 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: 7.391 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -496.511818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.511818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511818 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.964 local terms energy: -150.923434 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -41.924 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -489.310264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.310264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310264 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.285 local terms energy: -143.150558 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -38.410 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -482.345009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345009 (E_RNA) where: Base-Base interactions energy: -341.913 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.362 local terms energy: -140.069913 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -39.454 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -446.781097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.781097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.781097 (E_RNA) where: Base-Base interactions energy: -308.940 where: short stacking energy: -131.710 Base-Backbone interact. energy: 0.880 local terms energy: -138.721089 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.534 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -387.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.944693 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.167 local terms energy: -131.179072 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -30.789 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -390.019436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.019436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.019436 (E_RNA) where: Base-Base interactions energy: -255.227 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.663 local terms energy: -134.129366 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.668 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -375.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.061151 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.398 local terms energy: -120.971091 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -27.660 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -361.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400824 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.121 local terms energy: -121.531299 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -31.015 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -197.948429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948429 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -59.634 Base-Backbone interact. energy: -1.025 local terms energy: -96.945401 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -7.659 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -144.041119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.041119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.041119 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -45.462 Base-Backbone interact. energy: -0.128 local terms energy: -94.449488 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -4.238 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -496.868283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868283 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.200 local terms energy: -141.204483 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.178 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -490.507696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.507696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.507696 (E_RNA) where: Base-Base interactions energy: -343.496 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.844 local terms energy: -146.168045 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.143 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -478.814615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814615 (E_RNA) where: Base-Base interactions energy: -339.253 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.659 local terms energy: -138.902265 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -41.928 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -443.536679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.536679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536679 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.814 local terms energy: -142.405212 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.649 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -413.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.906430 (E_RNA) where: Base-Base interactions energy: -275.147 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.214 local terms energy: -138.545600 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.485 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -412.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.196754 (E_RNA) where: Base-Base interactions energy: -279.472 where: short stacking energy: -133.610 Base-Backbone interact. energy: 0.080 local terms energy: -132.804375 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.022 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -348.067584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.067584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.067584 (E_RNA) where: Base-Base interactions energy: -233.672 where: short stacking energy: -95.377 Base-Backbone interact. energy: -0.263 local terms energy: -114.132503 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -18.957 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -336.025916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025916 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.246 local terms energy: -123.707906 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -19.976 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -162.695988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.695988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.695988 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -48.813 Base-Backbone interact. energy: -1.581 local terms energy: -72.375683 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -1.932 tors. eta vs tors. theta energy: 1.049 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -124.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954972 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -30.619 Base-Backbone interact. energy: -0.566 local terms energy: -85.980932 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 1.322 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -503.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.102970 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.257 local terms energy: -155.115906 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.192 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: 376 Temperature: 0.950000 Total energy: -491.161061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.161061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.161061 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.225 local terms energy: -150.517937 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.804 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -487.451680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.451680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451680 (E_RNA) where: Base-Base interactions energy: -342.893 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.523 local terms energy: -144.035703 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.396 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -428.212590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212590 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.453 local terms energy: -145.687482 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -38.090 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -408.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.081060 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.008 local terms energy: -137.367358 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.581 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -414.902810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.902810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.902810 (E_RNA) where: Base-Base interactions energy: -294.133 where: short stacking energy: -121.205 Base-Backbone interact. energy: -1.269 local terms energy: -119.500555 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.808 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -372.826694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.826694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.826694 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.786 local terms energy: -116.735892 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -24.240 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -383.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.355493 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.675 local terms energy: -120.733805 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -34.652 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -138.555656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.555656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.555656 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -46.452 Base-Backbone interact. energy: 0.333 local terms energy: -88.002572 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -3.289 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -124.817411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817411 (E_RNA) where: Base-Base interactions energy: -58.216 where: short stacking energy: -35.278 Base-Backbone interact. energy: 2.870 local terms energy: -69.471412 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: 1.774 tors. eta vs tors. theta energy: -1.830 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -502.188048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188048 (E_RNA) where: Base-Base interactions energy: -342.382 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.425 local terms energy: -159.380613 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -40.882 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -486.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786843 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.063 local terms energy: -136.444860 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.768 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -482.108242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108242 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.398 local terms energy: -145.392178 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -41.799 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -415.163513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163513 (E_RNA) where: Base-Base interactions energy: -280.570 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.199 local terms energy: -134.394663 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -36.313 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -399.764942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.764942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.764942 (E_RNA) where: Base-Base interactions energy: -274.340 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.244 local terms energy: -125.181648 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -27.815 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -384.912522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912522 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.424 local terms energy: -127.311071 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.174 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -361.796535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.796535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.796535 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.801 local terms energy: -108.692481 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -19.882 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -362.298841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.298841 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -107.974 Base-Backbone interact. energy: 0.660 local terms energy: -113.946820 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -26.510 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -138.006299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.006299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.006299 (E_RNA) where: Base-Base interactions energy: -57.880 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.708 local terms energy: -79.418662 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: 0.706 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -148.297130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.297130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.297130 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -42.505 Base-Backbone interact. energy: 0.170 local terms energy: -95.265590 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -1.784 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -496.701164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701164 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.115 local terms energy: -157.280785 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.383 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -481.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263771 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.416 local terms energy: -139.651726 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -42.042 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: 378 Temperature: 1.000000 Total energy: -480.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028246 (E_RNA) where: Base-Base interactions energy: -330.444 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.272 local terms energy: -149.312468 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -38.262 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -410.431566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.431566 (E_RNA) where: Base-Base interactions energy: -282.239 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.071 local terms energy: -128.121564 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.019 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -382.273026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.273026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273026 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -109.672 Base-Backbone interact. energy: 0.657 local terms energy: -131.804647 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -30.876 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -412.972421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.972421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.972421 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.047 local terms energy: -124.390244 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -38.112 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -382.108351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.108351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108351 (E_RNA) where: Base-Base interactions energy: -257.436 where: short stacking energy: -109.779 Base-Backbone interact. energy: 0.414 local terms energy: -125.086419 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -30.264 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -373.118854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.118854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118854 (E_RNA) where: Base-Base interactions energy: -254.130 where: short stacking energy: -107.574 Base-Backbone interact. energy: 0.193 local terms energy: -119.181946 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -29.972 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -144.428734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.428734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.428734 (E_RNA) where: Base-Base interactions energy: -50.104 where: short stacking energy: -38.257 Base-Backbone interact. energy: -0.257 local terms energy: -94.067829 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -12.430 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -136.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.473961 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.458 local terms energy: -83.098979 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -0.185 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -503.579996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.579996 (E_RNA) where: Base-Base interactions energy: -338.679 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.113 local terms energy: -164.788133 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -44.434 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -482.745428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745428 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.143 local terms energy: -144.580708 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -39.156 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -474.183590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.183590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.183590 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.210 local terms energy: -134.649881 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.613 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -418.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.336762 (E_RNA) where: Base-Base interactions energy: -280.322 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.609 local terms energy: -137.405735 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -35.759 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -427.455523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.455523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.455523 (E_RNA) where: Base-Base interactions energy: -292.932 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.857 local terms energy: -133.666690 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.476 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -374.539808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.539808 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -107.293 Base-Backbone interact. energy: 0.391 local terms energy: -131.457468 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.326 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -384.862312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862312 (E_RNA) where: Base-Base interactions energy: -250.869 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.237 local terms energy: -133.755967 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -32.540 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -347.975442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.975442 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.633 local terms energy: -101.925520 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.279 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -147.540402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.540402 (E_RNA) where: Base-Base interactions energy: -44.286 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.548 local terms energy: -102.705903 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -2.611 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: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -173.571481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.571481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.571481 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -49.519 Base-Backbone interact. energy: 0.035 local terms energy: -100.543699 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -4.037 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -497.848713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.848713 (E_RNA) where: Base-Base interactions energy: -350.182 where: short stacking energy: -153.120 Base-Backbone interact. energy: 0.783 local terms energy: -148.449769 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -41.473 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -488.928596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928596 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.173 local terms energy: -147.293381 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -43.251 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -429.761050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.761050 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -131.996 Base-Backbone interact. energy: 0.680 local terms energy: -142.776923 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.736 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: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -467.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268436 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.755 local terms energy: -132.693578 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -38.278 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -404.249952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.249952 (E_RNA) where: Base-Base interactions energy: -277.054 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.673 local terms energy: -126.522321 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.674 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -400.901908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.901908 (E_RNA) where: Base-Base interactions energy: -270.049 where: short stacking energy: -115.371 Base-Backbone interact. energy: -1.663 local terms energy: -129.189701 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -34.887 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -340.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168039 (E_RNA) where: Base-Base interactions energy: -214.415 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.600 local terms energy: -125.152954 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -25.101 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -371.169517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169517 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.667 local terms energy: -126.574529 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -30.617 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -150.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450754 (E_RNA) where: Base-Base interactions energy: -64.429 where: short stacking energy: -42.272 Base-Backbone interact. energy: -0.695 local terms energy: -85.327023 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -3.533 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -122.614959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.614959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.614959 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -42.991 Base-Backbone interact. energy: -0.318 local terms energy: -78.173607 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: 6.968 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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -502.772864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772864 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.927 local terms energy: -143.909894 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.698 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -494.098818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098818 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -146.773 Base-Backbone interact. energy: 0.403 local terms energy: -154.756908 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -43.896 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -428.242481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.242481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.242481 (E_RNA) where: Base-Base interactions energy: -283.669 where: short stacking energy: -130.730 Base-Backbone interact. energy: 1.232 local terms energy: -145.805726 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -36.790 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -469.299151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299151 (E_RNA) where: Base-Base interactions energy: -326.628 where: short stacking energy: -135.950 Base-Backbone interact. energy: -1.255 local terms energy: -141.416178 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.082 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -403.249954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.249954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.249954 (E_RNA) where: Base-Base interactions energy: -269.459 where: short stacking energy: -114.199 Base-Backbone interact. energy: -0.073 local terms energy: -133.718228 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -31.095 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -374.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404846 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -102.769 Base-Backbone interact. energy: 0.606 local terms energy: -130.362205 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -26.462 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -368.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.379551 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.359 local terms energy: -123.014735 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.689 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -337.205438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205438 (E_RNA) where: Base-Base interactions energy: -236.751 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.096 local terms energy: -100.357983 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -17.944 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -135.280262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.280262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.280262 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.379 local terms energy: -84.189211 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -2.270 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -149.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.304073 (E_RNA) where: Base-Base interactions energy: -53.556 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.037 local terms energy: -95.711143 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -11.804 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -493.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569052 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.802 local terms energy: -145.979922 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.457 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -484.129534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.129534 (E_RNA) where: Base-Base interactions energy: -329.576 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.080 local terms energy: -154.473352 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -474.833797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833797 (E_RNA) where: Base-Base interactions energy: -323.148 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.167 local terms energy: -151.518986 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.136 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -421.590679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.590679 (E_RNA) where: Base-Base interactions energy: -280.474 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.804 local terms energy: -140.312166 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.112 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -401.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.793273 (E_RNA) where: Base-Base interactions energy: -276.040 where: short stacking energy: -120.172 Base-Backbone interact. energy: -1.346 local terms energy: -124.407804 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -33.375 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -378.564121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.564121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.564121 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -111.367 Base-Backbone interact. energy: 0.263 local terms energy: -119.594844 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -29.140 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -373.654380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.654380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.654380 (E_RNA) where: Base-Base interactions energy: -243.257 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.093 local terms energy: -130.304909 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.348 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -342.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.486001 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.322 local terms energy: -103.714919 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -23.529 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -150.689775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.689775 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -63.429 Base-Backbone interact. energy: -0.473 local terms energy: -86.705477 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -3.190 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -132.915427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.915427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.915427 (E_RNA) where: Base-Base interactions energy: -50.780 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.865 local terms energy: -81.270255 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 1.461 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -498.346487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346487 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.966 local terms energy: -148.815720 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.090 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -491.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.149606 (E_RNA) where: Base-Base interactions energy: -342.834 where: short stacking energy: -149.397 Base-Backbone interact. energy: 1.117 local terms energy: -149.432455 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.837 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -480.851014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851014 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -133.807 Base-Backbone interact. energy: 0.148 local terms energy: -146.742378 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -34.299 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -443.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.352999 (E_RNA) where: Base-Base interactions energy: -294.826 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.032 local terms energy: -148.494831 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -36.967 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -422.030596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.030596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.030596 (E_RNA) where: Base-Base interactions energy: -286.928 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.486 local terms energy: -134.616272 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.759 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -370.761730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.761730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.761730 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.077 local terms energy: -123.352599 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -24.241 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -363.493138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493138 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.465 local terms energy: -127.486573 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.954 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -372.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894368 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -104.141 Base-Backbone interact. energy: 0.079 local terms energy: -131.268168 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -26.475 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -135.491696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.491696 (E_RNA) where: Base-Base interactions energy: -57.931 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.623 local terms energy: -76.937538 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -2.232 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -140.364301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.364301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.364301 (E_RNA) where: Base-Base interactions energy: -54.052 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.880 local terms energy: -85.432908 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: 1.288 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -496.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807518 (E_RNA) where: Base-Base interactions energy: -343.531 where: short stacking energy: -144.273 Base-Backbone interact. energy: 0.081 local terms energy: -153.357763 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.138 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -488.604765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604765 (E_RNA) where: Base-Base interactions energy: -337.480 where: short stacking energy: -133.710 Base-Backbone interact. energy: -1.422 local terms energy: -149.703157 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.813 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: 384 Temperature: 1.000000 Total energy: -484.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.709248 (E_RNA) where: Base-Base interactions energy: -335.331 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.027 local terms energy: -149.351982 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -40.298 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -417.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233717 (E_RNA) where: Base-Base interactions energy: -282.045 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.596 local terms energy: -134.593186 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.252 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -389.660125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.660125 (E_RNA) where: Base-Base interactions energy: -258.121 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.404 local terms energy: -130.135084 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -31.608 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -403.394999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.394999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.394999 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.400 local terms energy: -127.514734 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.913 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -369.047675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.047675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.047675 (E_RNA) where: Base-Base interactions energy: -249.746 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.352 local terms energy: -118.949561 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -320.876865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.876865 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -100.109 Base-Backbone interact. energy: -1.902 local terms energy: -117.745862 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -25.511 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -140.636817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.636817 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.385 local terms energy: -90.157606 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -1.144 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -139.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541184 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -35.663 Base-Backbone interact. energy: 0.143 local terms energy: -91.063510 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 1.953 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -503.048981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.048981 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.167 local terms energy: -144.173007 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.115 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -479.965642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965642 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.788 local terms energy: -139.175164 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -40.015 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -477.450307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.450307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.450307 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.085 local terms energy: -141.516086 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -40.205 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -415.213379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.213379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.213379 (E_RNA) where: Base-Base interactions energy: -278.896 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.239 local terms energy: -136.078523 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.319 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -403.662452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.662452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.662452 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -121.628 Base-Backbone interact. energy: -1.587 local terms energy: -132.814334 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.304 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -401.902501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.902501 (E_RNA) where: Base-Base interactions energy: -271.152 where: short stacking energy: -103.715 Base-Backbone interact. energy: -0.351 local terms energy: -130.399956 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -32.042 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -347.605763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.605763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.605763 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.384 local terms energy: -114.765215 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -25.563 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -362.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046886 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -99.936 Base-Backbone interact. energy: 0.190 local terms energy: -122.261017 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -34.390 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -157.157705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.157705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.157705 (E_RNA) where: Base-Base interactions energy: -63.085 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.314 local terms energy: -93.758543 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -7.690 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -132.532753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.532753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.532753 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.178 local terms energy: -91.671966 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: 3.978 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -487.644950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644950 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.647 local terms energy: -148.701147 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.921 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -489.856987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.856987 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.651 local terms energy: -155.936297 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.839 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -482.137861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.137861 (E_RNA) where: Base-Base interactions energy: -329.730 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.624 local terms energy: -151.783952 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -43.121 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -422.959224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.959224 (E_RNA) where: Base-Base interactions energy: -287.611 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.489 local terms energy: -134.858890 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -40.145 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -413.519491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.519491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.519491 (E_RNA) where: Base-Base interactions energy: -296.170 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.290 local terms energy: -117.059563 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -37.416 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -383.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.851850 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.421 local terms energy: -121.073063 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -34.913 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -383.928534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928534 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.505 local terms energy: -118.923972 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -28.123 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -372.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925140 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.443 local terms energy: -128.242876 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.872 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -151.863929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863929 (E_RNA) where: Base-Base interactions energy: -61.197 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.552 local terms energy: -90.114485 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -2.138 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -132.628639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.628639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.628639 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.308 local terms energy: -87.673183 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -2.882 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -501.203542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203542 (E_RNA) where: Base-Base interactions energy: -356.038 where: short stacking energy: -153.959 Base-Backbone interact. energy: 0.752 local terms energy: -145.918351 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.205 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -482.606177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.606177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.606177 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.329 local terms energy: -132.870984 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.768 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -490.380767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380767 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.265 local terms energy: -147.250698 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -411.298571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.298571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.298571 (E_RNA) where: Base-Base interactions energy: -279.283 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.128 local terms energy: -131.888108 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -34.772 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -402.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.067128 (E_RNA) where: Base-Base interactions energy: -269.079 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.128 local terms energy: -132.859914 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -38.133 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -377.644162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.644162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.644162 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.283 local terms energy: -124.618935 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -28.024 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -350.614700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.614700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614700 (E_RNA) where: Base-Base interactions energy: -242.015 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.310 local terms energy: -108.288986 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -26.966 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -364.704762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.704762 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -108.681 Base-Backbone interact. energy: -1.095 local terms energy: -113.249209 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -26.913 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -176.790926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.790926 (E_RNA) where: Base-Base interactions energy: -84.187 where: short stacking energy: -47.284 Base-Backbone interact. energy: 0.916 local terms energy: -93.519804 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -3.014 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -143.933075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.933075 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -47.310 Base-Backbone interact. energy: 0.641 local terms energy: -90.652464 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -3.723 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -505.586544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586544 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.133 local terms energy: -146.461538 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -40.905 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -492.127698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127698 (E_RNA) where: Base-Base interactions energy: -336.583 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.035 local terms energy: -155.509479 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -43.390 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -495.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.607784 (E_RNA) where: Base-Base interactions energy: -335.279 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.251 local terms energy: -160.077743 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -40.989 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -413.691625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.691625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691625 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.566 local terms energy: -128.574024 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -32.536 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -385.929248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.929248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.929248 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.476 local terms energy: -131.427095 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -32.575 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -367.156428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.156428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156428 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.295 local terms energy: -130.866330 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -33.262 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -360.178209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.178209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.178209 (E_RNA) where: Base-Base interactions energy: -241.259 where: short stacking energy: -109.769 Base-Backbone interact. energy: 0.636 local terms energy: -119.555213 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -23.967 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -348.544340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.544340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.544340 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.305 local terms energy: -113.480091 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -27.689 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -130.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.662047 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.632 local terms energy: -93.751672 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 2.633 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -133.522577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.522577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.522577 (E_RNA) where: Base-Base interactions energy: -62.542 where: short stacking energy: -38.562 Base-Backbone interact. energy: -0.536 local terms energy: -70.444497 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: 3.210 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -495.233838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233838 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.415 local terms energy: -153.936637 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -45.353 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -494.946345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.946345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946345 (E_RNA) where: Base-Base interactions energy: -352.070 where: short stacking energy: -148.533 Base-Backbone interact. energy: 0.891 local terms energy: -143.767778 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.816 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -481.518090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.518090 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.301 local terms energy: -145.641801 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.416 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -412.863226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.863226 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.871 local terms energy: -134.569974 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.651 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: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -405.705493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.705493 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.580 local terms energy: -136.773290 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -33.071 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -362.637078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.637078 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.138 local terms energy: -112.130261 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -32.476 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -386.503189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.503189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.503189 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -114.949 Base-Backbone interact. energy: 0.147 local terms energy: -127.165600 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -31.477 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -357.431860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.431860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.431860 (E_RNA) where: Base-Base interactions energy: -246.974 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.458 local terms energy: -110.000239 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -26.203 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -155.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.643371 (E_RNA) where: Base-Base interactions energy: -55.319 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.278 local terms energy: -100.046931 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -9.522 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -126.606279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.606279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.606279 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -46.264 Base-Backbone interact. energy: -0.750 local terms energy: -74.248421 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 2.717 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -505.763786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763786 (E_RNA) where: Base-Base interactions energy: -348.021 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.047 local terms energy: -157.695532 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.879 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -494.882096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.882096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.882096 (E_RNA) where: Base-Base interactions energy: -340.458 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.195 local terms energy: -154.229148 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -44.233 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: 390 Temperature: 1.000000 Total energy: -486.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311987 (E_RNA) where: Base-Base interactions energy: -345.484 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.427 local terms energy: -140.400525 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -43.467 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -389.870822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.870822 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.379 local terms energy: -133.860386 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -31.761 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -424.271888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.271888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.271888 (E_RNA) where: Base-Base interactions energy: -285.163 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.324 local terms energy: -138.785345 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -43.182 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -371.194858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.194858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.194858 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -107.074 Base-Backbone interact. energy: 0.887 local terms energy: -133.697496 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -29.583 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -363.472524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.472524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472524 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -106.947 Base-Backbone interact. energy: 0.654 local terms energy: -129.084859 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -31.507 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -355.864175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.864175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.864175 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.522 local terms energy: -117.844440 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -26.953 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -148.275241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.275241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275241 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.002 local terms energy: -85.045567 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -1.246 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -159.943807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.943807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.943807 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -38.247 Base-Backbone interact. energy: 1.246 local terms energy: -93.132477 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: 1.584 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -509.046159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046159 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.087 local terms energy: -160.101676 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -41.404 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -487.382378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.382378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.382378 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.219 local terms energy: -156.371000 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -41.466 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -467.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.685204 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.518 local terms energy: -144.076536 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -41.985 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -442.446810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.446810 (E_RNA) where: Base-Base interactions energy: -291.888 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.680 local terms energy: -149.878674 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.169 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -384.668862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.668862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.668862 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.413 local terms energy: -130.767863 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -27.371 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -380.453159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453159 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -109.749 Base-Backbone interact. energy: -1.116 local terms energy: -116.254758 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -32.249 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -375.321175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.321175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321175 (E_RNA) where: Base-Base interactions energy: -251.247 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.200 local terms energy: -123.874838 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -26.124 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -345.768543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.768543 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.365 local terms energy: -113.734284 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -26.716 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -172.376144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.376144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.376144 (E_RNA) where: Base-Base interactions energy: -83.915 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.629 local terms energy: -87.831970 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.122 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -126.140050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.140050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.140050 (E_RNA) where: Base-Base interactions energy: -58.451 where: short stacking energy: -56.258 Base-Backbone interact. energy: 0.379 local terms energy: -68.068078 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: 0.529 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -501.422162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.422162 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -148.837 Base-Backbone interact. energy: -1.182 local terms energy: -159.783801 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.341 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: 392 Temperature: 0.950000 Total energy: -492.736020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736020 (E_RNA) where: Base-Base interactions energy: -346.656 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.335 local terms energy: -145.745283 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -41.299 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -481.638273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.638273 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.345 local terms energy: -158.542139 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.220 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: 392 Temperature: 1.050000 Total energy: -425.775693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.775693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.775693 (E_RNA) where: Base-Base interactions energy: -296.287 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.352 local terms energy: -129.136705 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.723 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -402.524787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.524787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.524787 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -129.677 Base-Backbone interact. energy: -0.194 local terms energy: -128.812410 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -33.106 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -360.522354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522354 (E_RNA) where: Base-Base interactions energy: -249.136 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.431 local terms energy: -110.954761 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -21.690 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -364.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741212 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -96.701 Base-Backbone interact. energy: 0.271 local terms energy: -121.674111 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -29.694 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -370.980353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.980353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.980353 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.208 local terms energy: -125.389628 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.225 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -139.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.480637 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -35.799 Base-Backbone interact. energy: -1.753 local terms energy: -69.118879 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: 6.537 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -147.001409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.001409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.001409 (E_RNA) where: Base-Base interactions energy: -50.746 where: short stacking energy: -40.929 Base-Backbone interact. energy: 2.198 local terms energy: -98.453645 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -0.815 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -496.552041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552041 (E_RNA) where: Base-Base interactions energy: -354.360 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.481 local terms energy: -141.711100 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -42.237 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: 393 Temperature: 0.950000 Total energy: -490.993678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993678 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.907 local terms energy: -156.706974 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -42.010 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -474.555842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.555842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.555842 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.502 local terms energy: -146.365489 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -43.715 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -418.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.505488 (E_RNA) where: Base-Base interactions energy: -289.491 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.104 local terms energy: -128.910023 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -32.930 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -419.851760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.851760 (E_RNA) where: Base-Base interactions energy: -279.185 where: short stacking energy: -126.746 Base-Backbone interact. energy: 0.013 local terms energy: -140.679552 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -37.002 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -359.030459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030459 (E_RNA) where: Base-Base interactions energy: -241.068 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.141 local terms energy: -117.821339 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -31.683 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -361.750971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.750971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750971 (E_RNA) where: Base-Base interactions energy: -229.606 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.784 local terms energy: -131.360835 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -22.374 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -327.713158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713158 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.040 local terms energy: -99.195675 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -20.292 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -152.817949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.817949 (E_RNA) where: Base-Base interactions energy: -60.382 where: short stacking energy: -44.430 Base-Backbone interact. energy: -3.623 local terms energy: -88.813241 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -9.210 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -143.422272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.422272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.422272 (E_RNA) where: Base-Base interactions energy: -63.059 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.384 local terms energy: -79.979007 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -1.520 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -496.804691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804691 (E_RNA) where: Base-Base interactions energy: -338.015 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.801 local terms energy: -157.989293 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -44.416 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -496.092828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092828 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.950 local terms energy: -146.335580 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.236 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: 394 Temperature: 1.000000 Total energy: -482.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.700540 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.249 local terms energy: -152.209605 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -48.144 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -425.776725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.776725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.776725 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -130.207 Base-Backbone interact. energy: 1.673 local terms energy: -142.892813 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -45.506 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: 394 Temperature: 1.100000 Total energy: -409.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.651300 (E_RNA) where: Base-Base interactions energy: -272.820 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.384 local terms energy: -136.447256 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -37.311 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -375.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189490 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.285 local terms energy: -125.338571 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -27.618 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -371.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605280 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.542 local terms energy: -132.089752 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -321.313073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.313073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.313073 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.223 local terms energy: -105.739221 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -17.916 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -146.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.650512 (E_RNA) where: Base-Base interactions energy: -63.576 where: short stacking energy: -48.559 Base-Backbone interact. energy: -1.710 local terms energy: -81.364795 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -3.990 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -146.679381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.679381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.679381 (E_RNA) where: Base-Base interactions energy: -62.461 where: short stacking energy: -62.167 Base-Backbone interact. energy: -0.437 local terms energy: -83.781293 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -6.103 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -499.099471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099471 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -147.066 Base-Backbone interact. energy: 0.092 local terms energy: -153.850357 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -42.663 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -483.085812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085812 (E_RNA) where: Base-Base interactions energy: -340.620 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.302 local terms energy: -142.164502 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.372 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -482.304776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.304776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.304776 (E_RNA) where: Base-Base interactions energy: -335.235 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.334 local terms energy: -146.735942 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -41.143 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: 395 Temperature: 1.050000 Total energy: -426.671235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.671235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.671235 (E_RNA) where: Base-Base interactions energy: -284.702 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.358 local terms energy: -141.611536 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -30.382 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -396.010087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.010087 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.243 local terms energy: -134.354575 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.436 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -368.706298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.706298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706298 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.138 local terms energy: -117.555236 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -24.149 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -376.108059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.108059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.108059 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.488 local terms energy: -107.373339 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -356.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274995 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -100.384 Base-Backbone interact. energy: -1.129 local terms energy: -113.116514 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -28.194 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -163.547102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.547102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.547102 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.950 local terms energy: -98.524165 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -5.568 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -133.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.963349 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.337 local terms energy: -92.048100 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -2.289 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -496.550871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.550871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550871 (E_RNA) where: Base-Base interactions energy: -346.950 where: short stacking energy: -150.780 Base-Backbone interact. energy: 0.771 local terms energy: -150.371870 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -42.673 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -489.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735322 (E_RNA) where: Base-Base interactions energy: -348.912 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.725 local terms energy: -140.098963 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -43.532 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -485.428137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.428137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428137 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.131 local terms energy: -150.572677 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -44.332 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -404.865021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.865021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.865021 (E_RNA) where: Base-Base interactions energy: -265.432 where: short stacking energy: -117.171 Base-Backbone interact. energy: -1.595 local terms energy: -137.837668 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -28.928 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -389.920183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.920183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920183 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -105.079 Base-Backbone interact. energy: 0.017 local terms energy: -122.136509 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.772 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -357.969275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.969275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.969275 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.075 local terms energy: -125.435725 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -25.058 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -383.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056969 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.323 local terms energy: -125.704258 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -27.844 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -367.747686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.747686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747686 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -119.391 Base-Backbone interact. energy: -1.001 local terms energy: -117.096724 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -25.857 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -145.021348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.021348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.021348 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.996 local terms energy: -101.271441 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -4.973 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -131.249754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.249754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.249754 (E_RNA) where: Base-Base interactions energy: -57.205 where: short stacking energy: -41.068 Base-Backbone interact. energy: -0.508 local terms energy: -73.536855 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 4.195 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -497.462045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462045 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -149.835 Base-Backbone interact. energy: -1.747 local terms energy: -143.251905 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -43.494 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -494.040242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040242 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.407 local terms energy: -162.548073 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.857 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -462.473075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.473075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.473075 (E_RNA) where: Base-Base interactions energy: -321.851 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.945 local terms energy: -139.678002 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -42.400 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -411.927700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.927700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.927700 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.153 local terms energy: -136.821880 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.261 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -423.333057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.333057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.333057 (E_RNA) where: Base-Base interactions energy: -286.425 where: short stacking energy: -126.751 Base-Backbone interact. energy: 1.304 local terms energy: -138.212185 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -35.041 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -405.034879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.034879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.034879 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.069 local terms energy: -147.180648 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -38.670 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -346.260980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.260980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260980 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.351 local terms energy: -114.494033 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -25.701 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -354.993757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993757 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -95.415 Base-Backbone interact. energy: -1.024 local terms energy: -121.653217 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -29.693 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -133.887076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.887076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.887076 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -32.516 Base-Backbone interact. energy: -2.027 local terms energy: -97.913988 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.183 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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -146.157320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.157320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.157320 (E_RNA) where: Base-Base interactions energy: -66.135 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.342 local terms energy: -79.680528 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -1.678 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -493.911351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.911351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911351 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.475 local terms energy: -150.197122 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.681 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -492.588909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.588909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.588909 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.579 local terms energy: -157.293701 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.110 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -470.655911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655911 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.455 local terms energy: -145.426338 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.835 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -405.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639624 (E_RNA) where: Base-Base interactions energy: -275.865 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.893 local terms energy: -128.881951 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -27.841 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -403.672318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.672318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.672318 (E_RNA) where: Base-Base interactions energy: -267.326 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.618 local terms energy: -135.728009 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -38.545 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -387.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514096 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.002 local terms energy: -124.230894 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -29.711 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: 398 Temperature: 1.200000 Total energy: -349.886120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.886120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.886120 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.287 local terms energy: -116.291625 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -20.911 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -362.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.066031 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.649 local terms energy: -119.242088 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -31.340 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: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -134.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.859750 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.772 local terms energy: -90.022296 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -2.006 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -125.589355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.589355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.589355 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -38.433 Base-Backbone interact. energy: -0.388 local terms energy: -84.028648 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -4.393 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -484.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051682 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.156 local terms energy: -145.819112 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.289 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: 399 Temperature: 0.950000 Total energy: -493.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210527 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.113 local terms energy: -158.280741 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -45.696 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -484.781083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781083 (E_RNA) where: Base-Base interactions energy: -344.288 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.400 local terms energy: -140.092531 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -43.615 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -417.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.061024 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.735 local terms energy: -138.995623 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -33.507 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -415.070818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.070818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.070818 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.078 local terms energy: -149.222161 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -40.095 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -399.021666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.021666 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.454 local terms energy: -135.584541 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -35.642 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -346.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.485699 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.195 local terms energy: -109.371483 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -26.840 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -355.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912192 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.781 local terms energy: -110.403899 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -13.208 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: 399 Temperature: 1.300000 Total energy: -150.621639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.621639 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.515 local terms energy: -93.037344 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -11.259 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -132.156233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.156233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.156233 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -45.087 Base-Backbone interact. energy: 0.915 local terms energy: -88.184622 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 3.455 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -495.830022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.830022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.830022 (E_RNA) where: Base-Base interactions energy: -333.370 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.230 local terms energy: -162.230301 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -44.959 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -495.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647801 (E_RNA) where: Base-Base interactions energy: -345.532 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.123 local terms energy: -149.993364 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -41.082 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -468.993612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.993612 (E_RNA) where: Base-Base interactions energy: -325.584 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.026 local terms energy: -143.384000 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -42.117 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -417.140839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.140839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.140839 (E_RNA) where: Base-Base interactions energy: -283.172 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.178 local terms energy: -133.790859 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -414.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.029407 (E_RNA) where: Base-Base interactions energy: -277.989 where: short stacking energy: -127.377 Base-Backbone interact. energy: 0.291 local terms energy: -136.331084 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -35.420 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -401.917236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.917236 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -115.783 Base-Backbone interact. energy: 0.443 local terms energy: -130.334926 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -33.222 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -378.905556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.905556 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -113.025 Base-Backbone interact. energy: -0.223 local terms energy: -126.719996 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -33.204 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -334.693884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.693884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.693884 (E_RNA) where: Base-Base interactions energy: -213.760 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.130 local terms energy: -120.804228 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -21.285 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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -140.765569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.765569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.765569 (E_RNA) where: Base-Base interactions energy: -68.519 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.892 local terms energy: -71.354001 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: 2.089 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -127.233371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.233371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.233371 (E_RNA) where: Base-Base interactions energy: -40.304 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.908 local terms energy: -86.021814 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -1.447 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -491.191037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191037 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -148.377 Base-Backbone interact. energy: -1.239 local terms energy: -151.263669 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -44.506 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -484.393927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.393927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393927 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.080 local terms energy: -137.756575 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -43.610 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -484.724850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724850 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -137.724 Base-Backbone interact. energy: -1.359 local terms energy: -145.703094 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -40.937 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -413.400263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.400263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.400263 (E_RNA) where: Base-Base interactions energy: -284.877 where: short stacking energy: -120.975 Base-Backbone interact. energy: 0.960 local terms energy: -129.482860 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -32.493 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -403.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.736875 (E_RNA) where: Base-Base interactions energy: -262.897 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.340 local terms energy: -140.500318 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -36.326 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -369.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.516320 (E_RNA) where: Base-Base interactions energy: -252.997 where: short stacking energy: -115.712 Base-Backbone interact. energy: -1.588 local terms energy: -114.931261 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -24.043 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -359.030452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030452 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.005 local terms energy: -106.797743 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -24.762 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -346.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.693024 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -97.702 Base-Backbone interact. energy: 0.968 local terms energy: -113.111838 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.996 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -147.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.672295 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.632 local terms energy: -93.315654 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -1.565 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -126.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.865783 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -40.815 Base-Backbone interact. energy: 1.646 local terms energy: -85.041524 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: 4.871 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -490.508644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.508644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508644 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -149.249 Base-Backbone interact. energy: 0.398 local terms energy: -163.602227 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -46.399 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -484.878003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878003 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.627 local terms energy: -140.041903 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.038 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -438.445217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.445217 (E_RNA) where: Base-Base interactions energy: -291.772 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.093 local terms energy: -146.580164 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -40.006 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -466.262591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.262591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262591 (E_RNA) where: Base-Base interactions energy: -319.700 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.356 local terms energy: -146.206224 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -41.211 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -376.317713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317713 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.215 local terms energy: -123.379573 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -28.664 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -369.637941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.637941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.637941 (E_RNA) where: Base-Base interactions energy: -248.923 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.531 local terms energy: -120.183542 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -32.339 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -370.225427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.225427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.225427 (E_RNA) where: Base-Base interactions energy: -249.671 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.297 local terms energy: -120.257641 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -30.523 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -363.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.388230 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -95.657 Base-Backbone interact. energy: 0.045 local terms energy: -115.411228 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -24.728 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -141.281674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.281674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.281674 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -41.437 Base-Backbone interact. energy: 1.130 local terms energy: -97.958346 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -3.030 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -133.232645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.232645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.232645 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -40.363 Base-Backbone interact. energy: -2.415 local terms energy: -78.745192 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: 6.837 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -493.135317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135317 (E_RNA) where: Base-Base interactions energy: -339.680 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.028 local terms energy: -153.427027 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.116 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -478.878678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.878678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.878678 (E_RNA) where: Base-Base interactions energy: -322.144 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.735 local terms energy: -155.999809 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -41.997 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -428.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.209924 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -133.707 Base-Backbone interact. energy: 2.547 local terms energy: -136.665321 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -471.972952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.972952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972952 (E_RNA) where: Base-Base interactions energy: -324.634 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.695 local terms energy: -146.644448 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.616 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -400.635402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.635402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.635402 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.437 local terms energy: -121.999915 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -29.827 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -385.717678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717678 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -100.857 Base-Backbone interact. energy: 1.388 local terms energy: -135.906204 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -30.468 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -357.996949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.996949 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.139 local terms energy: -128.963362 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -20.936 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -379.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.330842 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.308 local terms energy: -113.652320 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -30.720 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -138.843826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.843826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.843826 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -57.900 Base-Backbone interact. energy: 2.111 local terms energy: -77.776729 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -2.701 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.317883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.317883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.317883 (E_RNA) where: Base-Base interactions energy: -59.022 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.607 local terms energy: -76.689446 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -1.522 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -495.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263732 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.188 local terms energy: -157.731969 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.249 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -492.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.471658 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.046 local terms energy: -144.890603 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.073 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -486.533078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.533078 (E_RNA) where: Base-Base interactions energy: -338.969 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.597 local terms energy: -146.966457 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.215 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -415.363180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.363180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363180 (E_RNA) where: Base-Base interactions energy: -281.288 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.306 local terms energy: -133.768541 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.019 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -397.938487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.938487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.938487 (E_RNA) where: Base-Base interactions energy: -272.767 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.148 local terms energy: -125.022904 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -39.095 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -375.787636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.787636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787636 (E_RNA) where: Base-Base interactions energy: -255.963 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.954 local terms energy: -118.871261 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -22.388 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -369.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.591519 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.273 local terms energy: -122.098190 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -28.865 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -349.211193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211193 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.429 local terms energy: -108.802298 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -22.229 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -138.738990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.738990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.738990 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -39.632 Base-Backbone interact. energy: 0.584 local terms energy: -77.003910 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: 1.745 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -132.718789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.718789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.718789 (E_RNA) where: Base-Base interactions energy: -62.709 where: short stacking energy: -38.766 Base-Backbone interact. energy: 0.746 local terms energy: -70.755752 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: 1.436 tors. eta vs tors. theta energy: -0.647 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -503.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404253 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.520 local terms energy: -163.781333 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -46.581 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -492.225576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.225576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225576 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.110 local terms energy: -150.684765 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.636 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -486.967694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.967694 (E_RNA) where: Base-Base interactions energy: -345.258 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.103 local terms energy: -141.606613 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.072 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: 405 Temperature: 1.050000 Total energy: -423.377285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.377285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.377285 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.967 local terms energy: -137.508238 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.943 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -391.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769845 (E_RNA) where: Base-Base interactions energy: -272.704 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.378 local terms energy: -118.688372 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -34.342 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -371.366538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.366538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.366538 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.383 local terms energy: -121.427456 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -23.664 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -362.146212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146212 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.412 local terms energy: -122.984966 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -25.224 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -333.869319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869319 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.966 local terms energy: -112.313706 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -26.031 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -136.597850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.597850 (E_RNA) where: Base-Base interactions energy: -61.198 where: short stacking energy: -46.374 Base-Backbone interact. energy: 1.115 local terms energy: -76.515362 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: 0.567 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -125.412213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412213 (E_RNA) where: Base-Base interactions energy: -46.418 where: short stacking energy: -45.781 Base-Backbone interact. energy: 0.451 local terms energy: -79.445342 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -0.678 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -491.233088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.233088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.233088 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -136.734 Base-Backbone interact. energy: 0.006 local terms energy: -141.755899 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -38.783 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -484.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.891762 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.205 local terms energy: -160.172276 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -45.981 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -469.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090974 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.126 local terms energy: -148.582349 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -418.608235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.608235 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.935 local terms energy: -126.755944 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.836 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -414.764330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.764330 (E_RNA) where: Base-Base interactions energy: -282.827 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.246 local terms energy: -131.691525 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.755 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -372.674107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.674107 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.308 local terms energy: -121.621960 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -30.118 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -370.239961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.239961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.239961 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.658 local terms energy: -121.001173 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -21.113 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -335.666170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.666170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.666170 (E_RNA) where: Base-Base interactions energy: -214.917 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.658 local terms energy: -120.090809 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -19.834 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -147.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.495659 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -50.422 Base-Backbone interact. energy: 3.610 local terms energy: -95.305045 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -0.106 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -139.980205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.980205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.980205 (E_RNA) where: Base-Base interactions energy: -47.157 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.395 local terms energy: -92.428589 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -23.613 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -498.564285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564285 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.112 local terms energy: -147.335230 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -33.383 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -490.924790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.924790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924790 (E_RNA) where: Base-Base interactions energy: -345.904 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.110 local terms energy: -144.910147 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.848 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -480.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.152576 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.354 local terms energy: -145.421046 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -38.937 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -396.901493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.901493 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.170 local terms energy: -135.517886 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.498 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -421.520301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.520301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520301 (E_RNA) where: Base-Base interactions energy: -292.686 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.351 local terms energy: -128.483671 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -34.471 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -380.093613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.093613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.093613 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.967 local terms energy: -133.247743 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.155 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -380.432371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432371 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.410 local terms energy: -127.621135 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -34.195 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -348.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922384 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -96.645 Base-Backbone interact. energy: 0.587 local terms energy: -131.373292 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -22.742 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -137.941322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.941322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.941322 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -40.190 Base-Backbone interact. energy: -0.544 local terms energy: -97.206816 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -4.281 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.044141 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.388 local terms energy: -77.839788 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: 3.158 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -488.079877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.079877 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.025 local terms energy: -147.445039 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.369 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -495.158386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158386 (E_RNA) where: Base-Base interactions energy: -349.124 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.140 local terms energy: -145.894276 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -36.452 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -475.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.230432 (E_RNA) where: Base-Base interactions energy: -325.002 where: short stacking energy: -140.907 Base-Backbone interact. energy: -1.202 local terms energy: -149.026397 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -42.051 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -412.787428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.787428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.787428 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.063 local terms energy: -145.700330 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -40.759 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -378.969743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969743 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.145 local terms energy: -121.615108 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -28.461 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -429.059773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.059773 (E_RNA) where: Base-Base interactions energy: -283.983 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.575 local terms energy: -144.501322 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -40.806 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -359.144257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.144257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.144257 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -102.687 Base-Backbone interact. energy: -1.018 local terms energy: -114.365205 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -24.375 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -326.227797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.227797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.227797 (E_RNA) where: Base-Base interactions energy: -218.583 where: short stacking energy: -92.973 Base-Backbone interact. energy: -1.648 local terms energy: -105.997183 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -19.452 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -143.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.398526 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.439 local terms energy: -86.632227 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -3.941 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -151.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.569421 (E_RNA) where: Base-Base interactions energy: -58.519 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.195 local terms energy: -92.855266 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -6.667 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -488.330075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330075 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.565 local terms energy: -146.569033 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -40.441 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -484.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.820271 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.954 local terms energy: -153.612534 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -44.498 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -476.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.268885 (E_RNA) where: Base-Base interactions energy: -338.139 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.208 local terms energy: -137.921881 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -35.529 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -427.043464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.043464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.043464 (E_RNA) where: Base-Base interactions energy: -291.931 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.411 local terms energy: -134.702154 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.941 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -397.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.920610 (E_RNA) where: Base-Base interactions energy: -257.954 where: short stacking energy: -111.940 Base-Backbone interact. energy: -1.086 local terms energy: -138.881043 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -30.978 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -423.049068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.049068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049068 (E_RNA) where: Base-Base interactions energy: -290.503 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.259 local terms energy: -132.287616 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -17.090 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -341.050314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.050314 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -103.508 Base-Backbone interact. energy: 0.032 local terms energy: -108.848063 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -21.880 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -357.402079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.402079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.402079 (E_RNA) where: Base-Base interactions energy: -231.757 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.460 local terms energy: -125.184868 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -22.528 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: 409 Temperature: 1.300000 Total energy: -137.892857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.892857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.892857 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.808 local terms energy: -84.150506 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.900 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: 409 Temperature: 1.350000 Total energy: -151.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.337805 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -60.114 Base-Backbone interact. energy: 0.442 local terms energy: -82.914585 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -7.862 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: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -494.337828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.337828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.337828 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.039 local terms energy: -161.215642 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.973 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -476.515824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.515824 (E_RNA) where: Base-Base interactions energy: -337.369 where: short stacking energy: -135.797 Base-Backbone interact. energy: -0.211 local terms energy: -138.936290 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.150 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -470.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854172 (E_RNA) where: Base-Base interactions energy: -332.728 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.228 local terms energy: -137.898411 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -33.993 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -425.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033628 (E_RNA) where: Base-Base interactions energy: -278.221 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.990 local terms energy: -145.822061 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.783 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -386.416697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416697 (E_RNA) where: Base-Base interactions energy: -262.399 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.672 local terms energy: -123.346426 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -26.682 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -389.697239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.697239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697239 (E_RNA) where: Base-Base interactions energy: -275.916 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.185 local terms energy: -113.596178 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -35.086 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -378.641381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.641381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.641381 (E_RNA) where: Base-Base interactions energy: -257.659 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.614 local terms energy: -120.369066 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.700 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -357.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.520619 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.247 local terms energy: -104.871012 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -142.457337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.457337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.457337 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.037 local terms energy: -71.476907 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 1.584 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -162.933904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.933904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933904 (E_RNA) where: Base-Base interactions energy: -73.469 where: short stacking energy: -50.012 Base-Backbone interact. energy: 0.028 local terms energy: -89.493200 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -11.985 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -510.021120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021120 (E_RNA) where: Base-Base interactions energy: -349.026 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.064 local terms energy: -160.931729 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.730 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -485.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344771 (E_RNA) where: Base-Base interactions energy: -348.657 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.143 local terms energy: -136.545290 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.249 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -477.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.857757 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.863 local terms energy: -147.288281 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.860 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -421.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.624129 (E_RNA) where: Base-Base interactions energy: -288.758 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.363 local terms energy: -132.503137 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.984 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -409.558764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.558764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.558764 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.145 local terms energy: -131.228810 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -32.996 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -376.261959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261959 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.561 local terms energy: -125.260023 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -30.454 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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -372.453395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.453395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.453395 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -110.732 Base-Backbone interact. energy: -1.116 local terms energy: -121.160168 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.299 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -348.575757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.575757 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.519 local terms energy: -118.564605 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -11.895 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -157.123831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.123831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123831 (E_RNA) where: Base-Base interactions energy: -63.947 where: short stacking energy: -39.112 Base-Backbone interact. energy: 0.146 local terms energy: -93.323055 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -1.692 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -131.879544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.879544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879544 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.096 local terms energy: -68.335885 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: 2.197 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -490.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182557 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.103 local terms energy: -155.089794 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.356 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -496.057290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057290 (E_RNA) where: Base-Base interactions energy: -342.416 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.093 local terms energy: -153.548203 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -36.768 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -482.833147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.833147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.833147 (E_RNA) where: Base-Base interactions energy: -336.425 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.890 local terms energy: -145.518535 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.051 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: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -427.693592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693592 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.153 local terms energy: -139.975388 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -40.603 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -407.871633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.871633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.871633 (E_RNA) where: Base-Base interactions energy: -277.785 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.003 local terms energy: -130.082986 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -37.345 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -391.163516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.163516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163516 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.789 local terms energy: -133.687985 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -27.351 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -375.617413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617413 (E_RNA) where: Base-Base interactions energy: -254.205 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.405 local terms energy: -121.007828 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.250000 Total energy: -353.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269681 (E_RNA) where: Base-Base interactions energy: -242.595 where: short stacking energy: -106.523 Base-Backbone interact. energy: 0.541 local terms energy: -111.215004 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -19.505 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -184.908818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908818 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.770 local terms energy: -83.858272 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -9.313 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -135.513493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.513493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.513493 (E_RNA) where: Base-Base interactions energy: -52.182 where: short stacking energy: -25.835 Base-Backbone interact. energy: 4.440 local terms energy: -87.771463 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: 2.796 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -485.046062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.046062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.046062 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.966 local terms energy: -152.287884 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -37.057 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -485.969140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969140 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -139.214 Base-Backbone interact. energy: 1.064 local terms energy: -148.906439 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -36.908 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: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -464.784021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.784021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.784021 (E_RNA) where: Base-Base interactions energy: -330.757 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.027 local terms energy: -134.000028 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -35.268 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -437.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.363347 (E_RNA) where: Base-Base interactions energy: -290.818 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.446 local terms energy: -146.098960 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -402.812126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812126 (E_RNA) where: Base-Base interactions energy: -263.643 where: short stacking energy: -116.082 Base-Backbone interact. energy: -1.357 local terms energy: -137.812399 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.371 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -375.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409377 (E_RNA) where: Base-Base interactions energy: -241.226 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.975 local terms energy: -133.208817 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -28.734 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -384.026536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.026536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026536 (E_RNA) where: Base-Base interactions energy: -253.147 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.693 local terms energy: -130.187079 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -30.903 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -347.505404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505404 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.479 local terms energy: -115.188037 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -30.783 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -211.946569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.946569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.946569 (E_RNA) where: Base-Base interactions energy: -115.701 where: short stacking energy: -67.674 Base-Backbone interact. energy: 0.711 local terms energy: -96.956226 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -8.284 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -125.632718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.632718 (E_RNA) where: Base-Base interactions energy: -34.500 where: short stacking energy: -26.612 Base-Backbone interact. energy: -1.275 local terms energy: -89.857545 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 2.832 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -494.103085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.103085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.103085 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -146.613 Base-Backbone interact. energy: -1.004 local terms energy: -152.395354 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -483.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739584 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.162 local terms energy: -145.580090 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -42.921 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.368622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368622 (E_RNA) where: Base-Base interactions energy: -305.657 where: short stacking energy: -134.428 Base-Backbone interact. energy: 1.292 local terms energy: -147.003664 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -44.987 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -475.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975264 (E_RNA) where: Base-Base interactions energy: -332.209 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.208 local terms energy: -143.558424 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -35.470 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -409.802000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.802000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.802000 (E_RNA) where: Base-Base interactions energy: -277.226 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.239 local terms energy: -132.337212 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -30.703 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -373.477968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477968 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -97.597 Base-Backbone interact. energy: -0.086 local terms energy: -127.102995 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -29.194 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: 414 Temperature: 1.200000 Total energy: -363.040076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040076 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -101.607 Base-Backbone interact. energy: 0.233 local terms energy: -130.945334 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -366.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.858323 (E_RNA) where: Base-Base interactions energy: -239.238 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.277 local terms energy: -127.343796 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -28.387 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: 414 Temperature: 1.300000 Total energy: -184.018737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.018737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.018737 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -54.268 Base-Backbone interact. energy: 1.856 local terms energy: -96.947506 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -3.691 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -132.133467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.133467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.133467 (E_RNA) where: Base-Base interactions energy: -56.424 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.558 local terms energy: -75.150769 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: 4.198 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -489.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.865895 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.477 local terms energy: -156.193883 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.436 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -490.428486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428486 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.361 local terms energy: -146.596272 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.770 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -453.045008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.045008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.045008 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.602 local terms energy: -149.297362 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -44.045 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -471.737160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737160 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -132.106 Base-Backbone interact. energy: 0.057 local terms energy: -134.131081 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.352 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: 415 Temperature: 1.100000 Total energy: -416.230924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.230924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230924 (E_RNA) where: Base-Base interactions energy: -282.278 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.969 local terms energy: -132.984338 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -29.087 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: 415 Temperature: 1.150000 Total energy: -381.379706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379706 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.891 local terms energy: -125.836071 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -29.205 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -353.323503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.323503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323503 (E_RNA) where: Base-Base interactions energy: -231.790 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.123 local terms energy: -121.410472 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -25.127 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -343.528747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528747 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.179 local terms energy: -116.158589 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -20.789 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -178.614543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.614543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.614543 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -52.930 Base-Backbone interact. energy: 2.853 local terms energy: -95.684282 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -8.965 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -133.284284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.284284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.284284 (E_RNA) where: Base-Base interactions energy: -51.831 where: short stacking energy: -39.369 Base-Backbone interact. energy: 2.332 local terms energy: -83.784791 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: 1.317 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -499.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.233467 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.468 local terms energy: -150.137511 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.102 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -492.475989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.475989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475989 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.996 local terms energy: -143.520412 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -41.415 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -471.423076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.423076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.423076 (E_RNA) where: Base-Base interactions energy: -332.730 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.302 local terms energy: -138.391597 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.230 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -429.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.831703 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.229 local terms energy: -146.588265 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.415 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -395.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.777202 (E_RNA) where: Base-Base interactions energy: -271.750 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.047 local terms energy: -123.980183 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.484 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -397.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.525922 (E_RNA) where: Base-Base interactions energy: -256.753 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.660 local terms energy: -140.113478 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -33.680 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -371.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872680 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.959 local terms energy: -126.728580 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -25.061 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -365.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580551 (E_RNA) where: Base-Base interactions energy: -239.062 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.879 local terms energy: -125.639061 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.289 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -226.821890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821890 (E_RNA) where: Base-Base interactions energy: -125.228 where: short stacking energy: -70.980 Base-Backbone interact. energy: 0.030 local terms energy: -101.624133 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -7.850 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -164.193549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.193549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.193549 (E_RNA) where: Base-Base interactions energy: -73.065 where: short stacking energy: -38.713 Base-Backbone interact. energy: -1.302 local terms energy: -89.825817 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -4.802 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -500.600306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600306 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.219 local terms energy: -149.495800 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -35.679 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -480.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.750264 (E_RNA) where: Base-Base interactions energy: -341.588 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.049 local terms energy: -139.113086 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -42.198 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -475.387964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.387964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387964 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.331 local terms energy: -149.637349 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.010 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -418.207917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.207917 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.230 local terms energy: -130.545928 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -33.657 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -415.995806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.995806 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.216 local terms energy: -143.464221 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -38.764 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: 417 Temperature: 1.150000 Total energy: -408.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.019811 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -119.311 Base-Backbone interact. energy: 0.439 local terms energy: -140.655350 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -39.898 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -383.479229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479229 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -120.062 Base-Backbone interact. energy: -1.031 local terms energy: -136.474228 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -28.494 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -378.082944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.082944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.082944 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.774 local terms energy: -129.292671 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -29.514 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -225.201983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201983 (E_RNA) where: Base-Base interactions energy: -126.332 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.011 local terms energy: -98.858869 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -9.601 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: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -176.410166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.410166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.410166 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -43.760 Base-Backbone interact. energy: -0.591 local terms energy: -84.796100 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -1.819 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -495.632975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.632975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632975 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.182 local terms energy: -150.779966 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -35.203 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -483.974790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.974790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974790 (E_RNA) where: Base-Base interactions energy: -332.089 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.073 local terms energy: -151.812837 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.173 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -486.687706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687706 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.273 local terms energy: -149.616132 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.395 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -423.336582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.336582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.336582 (E_RNA) where: Base-Base interactions energy: -281.189 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.108 local terms energy: -142.038771 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -39.268 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -384.036717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.036717 (E_RNA) where: Base-Base interactions energy: -250.025 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.254 local terms energy: -133.757224 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -28.942 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: 418 Temperature: 1.150000 Total energy: -398.531522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.531522 (E_RNA) where: Base-Base interactions energy: -274.770 where: short stacking energy: -125.457 Base-Backbone interact. energy: 2.022 local terms energy: -125.783673 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -29.779 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -375.619858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.619858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.619858 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.368 local terms energy: -120.654833 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.130 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -377.125773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.125773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125773 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -126.382 Base-Backbone interact. energy: 1.510 local terms energy: -119.079057 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -30.475 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -241.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.318959 (E_RNA) where: Base-Base interactions energy: -132.101 where: short stacking energy: -71.717 Base-Backbone interact. energy: -0.310 local terms energy: -108.907809 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -17.576 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -130.806323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806323 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -55.113 Base-Backbone interact. energy: -0.709 local terms energy: -70.793555 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: 1.435 tors. eta vs tors. theta energy: -1.810 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -489.182535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.182535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182535 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.321 local terms energy: -153.726049 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.778 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -484.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751625 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -127.189 Base-Backbone interact. energy: 0.864 local terms energy: -152.670643 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -43.233 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: 419 Temperature: 1.000000 Total energy: -484.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317421 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.367 local terms energy: -154.721101 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.906 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -417.279208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.279208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279208 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.991 local terms energy: -137.749189 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -31.888 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -399.720762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.720762 (E_RNA) where: Base-Base interactions energy: -271.754 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.177 local terms energy: -127.788970 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -28.735 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -407.846152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.846152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.846152 (E_RNA) where: Base-Base interactions energy: -280.022 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.268 local terms energy: -127.555884 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -36.056 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -382.878564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878564 (E_RNA) where: Base-Base interactions energy: -265.639 where: short stacking energy: -127.354 Base-Backbone interact. energy: 0.147 local terms energy: -117.386752 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.864 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -362.754450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754450 (E_RNA) where: Base-Base interactions energy: -244.525 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.601 local terms energy: -117.628571 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -25.594 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -239.079228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079228 (E_RNA) where: Base-Base interactions energy: -128.053 where: short stacking energy: -72.808 Base-Backbone interact. energy: -0.410 local terms energy: -110.615838 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -15.383 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -125.560164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.560164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.560164 (E_RNA) where: Base-Base interactions energy: -39.558 where: short stacking energy: -37.164 Base-Backbone interact. energy: 0.194 local terms energy: -86.196107 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 0.170 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -490.858619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.858619 (E_RNA) where: Base-Base interactions energy: -337.854 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.136 local terms energy: -152.867878 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.871 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -485.984985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984985 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.588 local terms energy: -142.538029 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.693 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -486.977827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977827 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.728 local terms energy: -149.397394 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -40.182 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -427.499872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499872 (E_RNA) where: Base-Base interactions energy: -284.457 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.267 local terms energy: -142.776279 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -393.182689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.182689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.182689 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.249 local terms energy: -131.396069 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -29.192 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -388.995864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995864 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.951 local terms energy: -125.686775 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -27.329 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -359.966004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.966004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.966004 (E_RNA) where: Base-Base interactions energy: -241.520 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.323 local terms energy: -118.122940 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.299 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -363.451943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.451943 (E_RNA) where: Base-Base interactions energy: -235.296 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.835 local terms energy: -127.320168 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -219.563483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.563483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.563483 (E_RNA) where: Base-Base interactions energy: -116.474 where: short stacking energy: -63.118 Base-Backbone interact. energy: -1.937 local terms energy: -101.152442 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -6.405 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -126.406803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.406803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.406803 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.084 local terms energy: -86.002000 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -1.795 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -493.259151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.259151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.259151 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.104 local terms energy: -149.474769 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.117 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -484.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610402 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -146.757 Base-Backbone interact. energy: -1.167 local terms energy: -150.808560 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -42.287 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -486.671116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.671116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671116 (E_RNA) where: Base-Base interactions energy: -337.983 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.547 local terms energy: -148.140923 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.200 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -413.249880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.249880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.249880 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -129.169 Base-Backbone interact. energy: -0.141 local terms energy: -139.533786 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.667 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -405.125486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.125486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.125486 (E_RNA) where: Base-Base interactions energy: -277.946 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.094 local terms energy: -127.085503 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -32.918 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: 421 Temperature: 1.150000 Total energy: -379.072029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072029 (E_RNA) where: Base-Base interactions energy: -268.405 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.913 local terms energy: -109.753919 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -23.915 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -360.014831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.014831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.014831 (E_RNA) where: Base-Base interactions energy: -235.800 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.174 local terms energy: -124.040538 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.992 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -376.917076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.917076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.917076 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.962 local terms energy: -119.386013 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.621 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -213.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.957591 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.826 local terms energy: -83.951077 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -9.782 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -128.569835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.569835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.569835 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -39.691 Base-Backbone interact. energy: -1.442 local terms energy: -78.466015 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: 4.201 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -497.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.275383 (E_RNA) where: Base-Base interactions energy: -347.737 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.298 local terms energy: -149.240291 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.410 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -486.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471084 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.975 local terms energy: -140.312442 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -17.072 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -465.097719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097719 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.136 local terms energy: -138.933910 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.860 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -421.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.027125 (E_RNA) where: Base-Base interactions energy: -284.035 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.445 local terms energy: -136.547176 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.593 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -403.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701851 (E_RNA) where: Base-Base interactions energy: -262.512 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.326 local terms energy: -140.864115 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -31.842 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: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -393.110575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.110575 (E_RNA) where: Base-Base interactions energy: -273.911 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.333 local terms energy: -118.866198 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -28.997 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -357.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915543 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -105.806 Base-Backbone interact. energy: -1.157 local terms energy: -112.564127 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -22.605 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -359.957854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957854 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -106.261 Base-Backbone interact. energy: -1.020 local terms energy: -123.045349 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -27.372 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: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -230.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214474 (E_RNA) where: Base-Base interactions energy: -121.051 where: short stacking energy: -56.321 Base-Backbone interact. energy: 0.035 local terms energy: -109.198481 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -16.497 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -119.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.652961 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.696 local terms energy: -77.155273 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: 0.608 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -503.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751272 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.065 local terms energy: -162.003531 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -43.001 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -494.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226940 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.111 local terms energy: -143.479704 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.616 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: 423 Temperature: 1.000000 Total energy: -476.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734877 (E_RNA) where: Base-Base interactions energy: -327.578 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.069 local terms energy: -149.087876 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.806 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -422.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.710432 (E_RNA) where: Base-Base interactions energy: -282.322 where: short stacking energy: -129.240 Base-Backbone interact. energy: 0.482 local terms energy: -140.870581 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.988 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -394.680285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.680285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.680285 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.693 local terms energy: -131.996450 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -32.569 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -393.600259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.600259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.600259 (E_RNA) where: Base-Base interactions energy: -266.793 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.206 local terms energy: -126.601261 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -31.369 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -381.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.543978 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.873 local terms energy: -110.377894 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -26.988 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -368.235860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.235860 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -106.548 Base-Backbone interact. energy: 1.468 local terms energy: -116.313505 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -19.097 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -226.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481195 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.416 local terms energy: -91.742809 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -10.200 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.348910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.348910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.348910 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.195 local terms energy: -85.682164 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: 2.838 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -491.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493408 (E_RNA) where: Base-Base interactions energy: -339.151 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.288 local terms energy: -152.053631 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -40.177 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -495.931800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.931800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931800 (E_RNA) where: Base-Base interactions energy: -346.850 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.599 local terms energy: -148.481972 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -41.758 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -479.970778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970778 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.026 local terms energy: -150.957707 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.773 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -414.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.690734 (E_RNA) where: Base-Base interactions energy: -276.295 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.705 local terms energy: -137.690661 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -34.261 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -398.714504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.714504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.714504 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.262 local terms energy: -130.372531 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -30.633 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -383.841402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.841402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.841402 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -125.050 Base-Backbone interact. energy: 0.246 local terms energy: -126.728917 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -37.070 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -367.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721766 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.403 local terms energy: -127.941101 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -27.750 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -353.383068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.383068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.383068 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -116.030 Base-Backbone interact. energy: 1.715 local terms energy: -101.212731 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -26.235 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -218.241092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.241092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241092 (E_RNA) where: Base-Base interactions energy: -117.269 where: short stacking energy: -52.238 Base-Backbone interact. energy: 0.590 local terms energy: -101.562146 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -8.503 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -120.608575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.608575 (E_RNA) where: Base-Base interactions energy: -34.416 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.549 local terms energy: -85.644213 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: 3.761 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -496.937544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937544 (E_RNA) where: Base-Base interactions energy: -351.940 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.787 local terms energy: -144.211238 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -40.977 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -488.489298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.489298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.489298 (E_RNA) where: Base-Base interactions energy: -341.939 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.688 local terms energy: -145.861516 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.491 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -492.756337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756337 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.097 local terms energy: -148.761095 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -41.922 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -432.050392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.050392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.050392 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -135.711 Base-Backbone interact. energy: -1.195 local terms energy: -142.757333 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -38.262 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -406.030125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.030125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.030125 (E_RNA) where: Base-Base interactions energy: -269.732 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.194 local terms energy: -136.104004 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -33.538 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: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -392.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939340 (E_RNA) where: Base-Base interactions energy: -264.776 where: short stacking energy: -119.099 Base-Backbone interact. energy: -1.108 local terms energy: -127.055578 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.089 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -353.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.518678 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.393 local terms energy: -108.032355 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.819 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -364.653068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.653068 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.763 local terms energy: -107.703404 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -21.297 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -220.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.012751 (E_RNA) where: Base-Base interactions energy: -127.028 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.593 local terms energy: -92.392005 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -9.659 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -146.383160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.383160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.383160 (E_RNA) where: Base-Base interactions energy: -65.160 where: short stacking energy: -45.768 Base-Backbone interact. energy: -0.282 local terms energy: -80.940342 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: 0.289 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -497.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217562 (E_RNA) where: Base-Base interactions energy: -342.403 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.083 local terms energy: -154.731271 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -42.010 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -489.410333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410333 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -154.957 Base-Backbone interact. energy: -1.005 local terms energy: -144.037405 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -470.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.864644 (E_RNA) where: Base-Base interactions energy: -334.706 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.004 local terms energy: -136.155275 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.623 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -411.420861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.420861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.420861 (E_RNA) where: Base-Base interactions energy: -274.553 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.350 local terms energy: -136.518064 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -34.567 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -406.151656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.151656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.151656 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.084 local terms energy: -153.160942 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -36.203 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -380.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.918215 (E_RNA) where: Base-Base interactions energy: -255.605 where: short stacking energy: -113.701 Base-Backbone interact. energy: 0.046 local terms energy: -125.359267 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -370.550902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550902 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.520 local terms energy: -111.485710 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -28.835 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -336.416976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416976 (E_RNA) where: Base-Base interactions energy: -221.436 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.859 local terms energy: -114.121428 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -22.720 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -213.796622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796622 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -63.340 Base-Backbone interact. energy: -1.743 local terms energy: -101.904882 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -13.260 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -130.521766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.521766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.521766 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.219 local terms energy: -85.484395 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -3.530 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: 427 Temperature: 0.900000 Total energy: -494.533533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.533533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533533 (E_RNA) where: Base-Base interactions energy: -338.797 where: short stacking energy: -136.852 Base-Backbone interact. energy: -1.158 local terms energy: -154.578895 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.315 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -483.741984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741984 (E_RNA) where: Base-Base interactions energy: -336.164 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.076 local terms energy: -147.502118 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -45.696 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -474.576733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.576733 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.931 local terms energy: -145.342271 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -42.449 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -443.510359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.510359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.510359 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.375 local terms energy: -138.506705 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.816 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -418.019695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.019695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.019695 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.083 local terms energy: -134.420771 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -32.072 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -370.834333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.834333 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -107.677 Base-Backbone interact. energy: 1.985 local terms energy: -117.367412 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -26.098 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -361.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401573 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.020 local terms energy: -115.483198 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -27.433 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -361.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.806362 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.988 local terms energy: -117.256422 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -25.968 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -239.703606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703606 (E_RNA) where: Base-Base interactions energy: -131.226 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.429 local terms energy: -108.048572 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -9.894 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -135.338913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.338913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.338913 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -34.509 Base-Backbone interact. energy: -0.472 local terms energy: -90.650017 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -3.484 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: 428 Temperature: 0.900000 Total energy: -496.273327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.273327 (E_RNA) where: Base-Base interactions energy: -345.527 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.083 local terms energy: -150.662986 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -44.418 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -492.300363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300363 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.004 local terms energy: -138.154043 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -483.965853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.965853 (E_RNA) where: Base-Base interactions energy: -333.278 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.624 local terms energy: -150.063490 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.392 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -447.890409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.890409 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -139.102 Base-Backbone interact. energy: -1.111 local terms energy: -146.043477 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.454 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -384.582720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.582720 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -111.244 Base-Backbone interact. energy: -0.438 local terms energy: -127.926743 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.851 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -357.212754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.212754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.212754 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -105.472 Base-Backbone interact. energy: -1.083 local terms energy: -123.031115 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -27.265 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -383.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.974288 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -113.222 Base-Backbone interact. energy: 3.515 local terms energy: -121.864052 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -26.182 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -367.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668550 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.181 local terms energy: -112.517434 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -31.089 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -238.877391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.877391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.877391 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -80.246 Base-Backbone interact. energy: -1.049 local terms energy: -93.826283 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -13.643 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -137.186168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186168 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.084 local terms energy: -93.012641 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -8.194 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -494.679598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679598 (E_RNA) where: Base-Base interactions energy: -337.586 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.415 local terms energy: -156.678179 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -42.353 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -492.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032260 (E_RNA) where: Base-Base interactions energy: -328.339 where: short stacking energy: -154.021 Base-Backbone interact. energy: 0.096 local terms energy: -163.789437 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.882 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -475.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881806 (E_RNA) where: Base-Base interactions energy: -328.341 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.597 local terms energy: -146.943793 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.124 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -414.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519950 (E_RNA) where: Base-Base interactions energy: -277.849 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.504 local terms energy: -136.166337 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -30.195 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -390.155128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155128 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -111.357 Base-Backbone interact. energy: 0.170 local terms energy: -125.056471 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -28.329 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -367.018695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.018695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.018695 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.515 local terms energy: -112.694307 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -22.665 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -380.143131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.143131 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.878 local terms energy: -134.860856 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.495 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -363.066054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.066054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.066054 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -106.430 Base-Backbone interact. energy: -1.131 local terms energy: -110.152884 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -29.130 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -206.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.429327 (E_RNA) where: Base-Base interactions energy: -129.707 where: short stacking energy: -66.351 Base-Backbone interact. energy: 0.574 local terms energy: -77.296132 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -7.868 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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -130.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.851833 (E_RNA) where: Base-Base interactions energy: -53.351 where: short stacking energy: -53.003 Base-Backbone interact. energy: -0.269 local terms energy: -77.232188 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 1.844 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -502.005433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005433 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.041 local terms energy: -156.175750 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -44.155 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -502.602808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602808 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.044 local terms energy: -163.180921 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -45.239 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -471.906870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.906870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.906870 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.085 local terms energy: -140.449920 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -36.129 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -428.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.054730 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -130.259 Base-Backbone interact. energy: 0.315 local terms energy: -143.117224 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -36.985 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: 430 Temperature: 1.100000 Total energy: -370.437142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.437142 (E_RNA) where: Base-Base interactions energy: -232.956 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.091 local terms energy: -137.390523 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -26.911 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -376.815278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815278 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.262 local terms energy: -115.911045 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -31.566 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -365.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355014 (E_RNA) where: Base-Base interactions energy: -236.301 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.181 local terms energy: -128.872926 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -27.582 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -361.173638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.173638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.173638 (E_RNA) where: Base-Base interactions energy: -240.405 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.527 local terms energy: -120.242280 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -28.871 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -203.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.945266 (E_RNA) where: Base-Base interactions energy: -113.281 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.973 local terms energy: -89.691408 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -4.330 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -123.940920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.940920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.940920 (E_RNA) where: Base-Base interactions energy: -42.921 where: short stacking energy: -39.692 Base-Backbone interact. energy: 1.879 local terms energy: -82.898249 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -5.736 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: 431 Temperature: 0.900000 Total energy: -494.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511523 (E_RNA) where: Base-Base interactions energy: -347.995 where: short stacking energy: -142.808 Base-Backbone interact. energy: 0.651 local terms energy: -147.167483 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -41.584 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -493.433836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433836 (E_RNA) where: Base-Base interactions energy: -335.969 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.426 local terms energy: -157.038966 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -491.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481068 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.922 local terms energy: -154.104115 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.784 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -418.871100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871100 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.208 local terms energy: -140.285696 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -37.608 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -388.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.197710 (E_RNA) where: Base-Base interactions energy: -269.659 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.903 local terms energy: -117.636150 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -24.041 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -384.235845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.235845 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.730 local terms energy: -128.814605 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -25.519 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -369.705152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705152 (E_RNA) where: Base-Base interactions energy: -243.004 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.155 local terms energy: -126.545897 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -25.029 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: 431 Temperature: 1.250000 Total energy: -328.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287504 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -100.740 Base-Backbone interact. energy: -0.577 local terms energy: -105.651127 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.214 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -225.269131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.269131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.269131 (E_RNA) where: Base-Base interactions energy: -132.900 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.661 local terms energy: -91.708275 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -9.603 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -161.762261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.762261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.762261 (E_RNA) where: Base-Base interactions energy: -66.206 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.376 local terms energy: -95.179452 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -11.116 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -489.129644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.129644 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.344 local terms energy: -147.233771 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.742 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -497.855424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855424 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.129 local terms energy: -154.872204 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -41.596 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -480.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653138 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -145.291 Base-Backbone interact. energy: 0.286 local terms energy: -142.656212 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -44.339 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -383.026147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.026147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.026147 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.719 local terms energy: -117.366730 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -25.071 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -386.890998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.890998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.890998 (E_RNA) where: Base-Base interactions energy: -253.852 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.485 local terms energy: -132.553410 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -28.031 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: 432 Temperature: 1.150000 Total energy: -361.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347971 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.274 local terms energy: -116.376126 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -26.700 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: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -373.020825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020825 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.081 local terms energy: -130.529595 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -35.719 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -349.202066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202066 (E_RNA) where: Base-Base interactions energy: -231.999 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.654 local terms energy: -116.549265 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -26.750 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -175.801642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.801642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.801642 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -43.447 Base-Backbone interact. energy: -1.843 local terms energy: -84.173702 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 3.178 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: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -136.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.348672 (E_RNA) where: Base-Base interactions energy: -56.380 where: short stacking energy: -46.183 Base-Backbone interact. energy: 0.477 local terms energy: -80.446169 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -0.203 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -491.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776262 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.575 local terms energy: -149.708639 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.470 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -484.991167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.991167 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.070 local terms energy: -145.682524 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -41.109 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -492.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.779123 (E_RNA) where: Base-Base interactions energy: -337.008 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.386 local terms energy: -155.385440 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -43.076 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -392.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432249 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -118.685 Base-Backbone interact. energy: 0.317 local terms energy: -131.491598 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -27.202 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -397.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.739122 (E_RNA) where: Base-Base interactions energy: -252.596 where: short stacking energy: -123.614 Base-Backbone interact. energy: 1.952 local terms energy: -147.095972 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -34.907 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -370.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.194547 (E_RNA) where: Base-Base interactions energy: -252.298 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.023 local terms energy: -117.873361 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -29.290 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -376.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.725809 (E_RNA) where: Base-Base interactions energy: -259.039 where: short stacking energy: -104.040 Base-Backbone interact. energy: -1.142 local terms energy: -116.544699 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -26.031 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -341.075241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.075241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.075241 (E_RNA) where: Base-Base interactions energy: -222.981 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.415 local terms energy: -117.679162 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -23.631 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: 433 Temperature: 1.300000 Total energy: -145.744555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.744555 (E_RNA) where: Base-Base interactions energy: -52.950 where: short stacking energy: -41.791 Base-Backbone interact. energy: 2.417 local terms energy: -95.211181 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -3.333 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -124.193698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.193698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.193698 (E_RNA) where: Base-Base interactions energy: -37.151 where: short stacking energy: -36.751 Base-Backbone interact. energy: 0.925 local terms energy: -87.967152 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -6.737 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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -504.663747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663747 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -146.990 Base-Backbone interact. energy: -1.055 local terms energy: -156.059051 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.344 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -497.049079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.049079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049079 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.050 local terms energy: -151.669165 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -45.881 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: 434 Temperature: 1.000000 Total energy: -471.005706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005706 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -135.148 Base-Backbone interact. energy: -1.140 local terms energy: -135.889642 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.005 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -388.874584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.874584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874584 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.011 local terms energy: -128.440130 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -28.471 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -426.321525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.321525 (E_RNA) where: Base-Base interactions energy: -288.615 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.516 local terms energy: -137.190509 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.712 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -399.293523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.293523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.293523 (E_RNA) where: Base-Base interactions energy: -280.267 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.309 local terms energy: -118.717757 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -28.544 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -310.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.775421 (E_RNA) where: Base-Base interactions energy: -202.343 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.077 local terms energy: -108.355114 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -12.963 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -343.575629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.575629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.575629 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -105.790 Base-Backbone interact. energy: 0.077 local terms energy: -109.615505 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -28.211 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: 434 Temperature: 1.300000 Total energy: -147.225144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.225144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.225144 (E_RNA) where: Base-Base interactions energy: -76.735 where: short stacking energy: -54.308 Base-Backbone interact. energy: -0.928 local terms energy: -69.561699 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: 0.940 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: 434 Temperature: 1.350000 Total energy: -127.174863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174863 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -36.494 Base-Backbone interact. energy: 0.797 local terms energy: -85.431362 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.089 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -500.214929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214929 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.135 local terms energy: -157.511018 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -41.892 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -488.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.181390 (E_RNA) where: Base-Base interactions energy: -342.811 where: short stacking energy: -146.106 Base-Backbone interact. energy: 0.437 local terms energy: -145.806590 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -44.826 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -482.382639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.382639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.382639 (E_RNA) where: Base-Base interactions energy: -337.705 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.843 local terms energy: -143.834273 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -34.990 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -439.858832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.858832 (E_RNA) where: Base-Base interactions energy: -301.239 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.085 local terms energy: -138.535231 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -43.856 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -384.269636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.269636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269636 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.122 local terms energy: -119.061343 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.956 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -364.100273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100273 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.244 local terms energy: -110.947374 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -25.236 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -324.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.408578 (E_RNA) where: Base-Base interactions energy: -200.385 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.104 local terms energy: -123.920012 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -17.203 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -386.652918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.652918 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.927 local terms energy: -131.370952 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -29.228 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -140.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.192982 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -40.100 Base-Backbone interact. energy: 0.116 local terms energy: -91.695216 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -6.821 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -141.226513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.226513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.226513 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -28.838 Base-Backbone interact. energy: -1.540 local terms energy: -87.416540 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -5.411 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -491.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716504 (E_RNA) where: Base-Base interactions energy: -338.088 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.158 local terms energy: -153.471458 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.371 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -486.909190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.909190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909190 (E_RNA) where: Base-Base interactions energy: -340.966 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.284 local terms energy: -145.658992 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -45.160 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -479.845881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.845881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.845881 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.191 local terms energy: -146.307878 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -36.643 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -433.899199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899199 (E_RNA) where: Base-Base interactions energy: -284.046 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.554 local terms energy: -149.298965 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.533 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -377.682260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682260 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -109.976 Base-Backbone interact. energy: 0.336 local terms energy: -126.244835 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -21.547 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -358.379464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.379464 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -101.538 Base-Backbone interact. energy: 0.052 local terms energy: -116.712822 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -23.343 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -387.262409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.262409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.262409 (E_RNA) where: Base-Base interactions energy: -247.013 where: short stacking energy: -114.491 Base-Backbone interact. energy: -2.059 local terms energy: -138.189807 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -32.354 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -317.124724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.124724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.124724 (E_RNA) where: Base-Base interactions energy: -201.394 where: short stacking energy: -87.161 Base-Backbone interact. energy: 0.028 local terms energy: -115.758840 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -24.476 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -143.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.280741 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -44.290 Base-Backbone interact. energy: 0.565 local terms energy: -87.079038 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -4.035 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -133.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.163854 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -46.033 Base-Backbone interact. energy: -0.274 local terms energy: -74.110312 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: 0.374 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -491.090750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.090750 (E_RNA) where: Base-Base interactions energy: -352.878 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.370 local terms energy: -137.842736 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -36.848 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -490.211174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.211174 (E_RNA) where: Base-Base interactions energy: -333.071 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.159 local terms energy: -156.981642 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -42.332 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -478.368977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.368977 (E_RNA) where: Base-Base interactions energy: -333.096 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.177 local terms energy: -145.096110 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -40.372 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -423.819641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.819641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.819641 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -128.165 Base-Backbone interact. energy: 0.822 local terms energy: -154.966347 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.197 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -385.603574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.603574 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -123.766 Base-Backbone interact. energy: 1.238 local terms energy: -129.965936 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -28.946 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -366.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.809962 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.025 local terms energy: -119.135587 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -24.937 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -353.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.092783 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.252 local terms energy: -116.949068 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.895 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -330.949194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.949194 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.495 local terms energy: -104.211801 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -20.045 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -178.354331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.354331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.354331 (E_RNA) where: Base-Base interactions energy: -98.718 where: short stacking energy: -67.248 Base-Backbone interact. energy: 1.132 local terms energy: -80.768133 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -2.802 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -130.193507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.193507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.193507 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.430 local terms energy: -70.929681 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -1.278 tors. eta vs tors. theta energy: -4.862 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -499.944445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944445 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.117 local terms energy: -148.154762 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -39.546 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -485.334803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.334803 (E_RNA) where: Base-Base interactions energy: -343.111 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.358 local terms energy: -141.865941 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -476.971732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.971732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.971732 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.086 local terms energy: -144.423312 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -38.260 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: 438 Temperature: 1.050000 Total energy: -433.922103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.922103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.922103 (E_RNA) where: Base-Base interactions energy: -293.684 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.570 local terms energy: -139.667974 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.342 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -407.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.852245 (E_RNA) where: Base-Base interactions energy: -271.013 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.132 local terms energy: -136.706854 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -27.846 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -392.469268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469268 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.257 local terms energy: -125.980098 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -30.860 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -380.170766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170766 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.765 local terms energy: -113.784230 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -30.239 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -332.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955348 (E_RNA) where: Base-Base interactions energy: -216.991 where: short stacking energy: -102.767 Base-Backbone interact. energy: -1.033 local terms energy: -114.931896 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -20.570 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -170.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.877239 (E_RNA) where: Base-Base interactions energy: -89.286 where: short stacking energy: -56.064 Base-Backbone interact. energy: -0.555 local terms energy: -81.035712 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.766 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -126.235984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.235984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.235984 (E_RNA) where: Base-Base interactions energy: -41.770 where: short stacking energy: -31.331 Base-Backbone interact. energy: 1.154 local terms energy: -85.619953 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: 4.684 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -487.818969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818969 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.089 local terms energy: -146.616703 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -42.845 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -484.857371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857371 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.437 local terms energy: -140.078260 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -41.523 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: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -479.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.644393 (E_RNA) where: Base-Base interactions energy: -332.086 where: short stacking energy: -135.407 Base-Backbone interact. energy: 0.529 local terms energy: -148.087402 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.622 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -413.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.704961 (E_RNA) where: Base-Base interactions energy: -276.689 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.539 local terms energy: -136.476837 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -29.152 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -407.807417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.807417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.807417 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -116.054 Base-Backbone interact. energy: -1.374 local terms energy: -131.993373 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.862 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: 439 Temperature: 1.150000 Total energy: -391.721436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721436 (E_RNA) where: Base-Base interactions energy: -271.209 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.720 local terms energy: -119.792327 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -30.630 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -384.022529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022529 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.545 local terms energy: -134.817478 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.399 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -349.641319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641319 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.191 local terms energy: -124.927047 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -17.659 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -152.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.128290 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.130 local terms energy: -103.108936 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -6.321 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -123.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.127427 (E_RNA) where: Base-Base interactions energy: -39.349 where: short stacking energy: -36.146 Base-Backbone interact. energy: 0.148 local terms energy: -83.926730 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -0.704 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -499.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587941 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.756 local terms energy: -152.135219 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -42.037 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -495.913328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.913328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.913328 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.382 local terms energy: -159.055381 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.600 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: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -481.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189043 (E_RNA) where: Base-Base interactions energy: -333.956 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.161 local terms energy: -147.072369 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -38.364 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -390.517664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.517664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.517664 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.057 local terms energy: -131.782582 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -29.016 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -393.074679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.074679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.074679 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.205 local terms energy: -130.874608 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -33.674 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -376.665963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665963 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.046 local terms energy: -122.868611 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.056 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -348.253554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.253554 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.268 local terms energy: -105.797355 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -21.515 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -349.753506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.753506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.753506 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.718 local terms energy: -110.037505 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -21.044 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -147.613597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.613597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.613597 (E_RNA) where: Base-Base interactions energy: -62.392 where: short stacking energy: -49.409 Base-Backbone interact. energy: -1.572 local terms energy: -83.649461 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -1.895 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -154.270305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.270305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.270305 (E_RNA) where: Base-Base interactions energy: -72.917 where: short stacking energy: -42.183 Base-Backbone interact. energy: -2.148 local terms energy: -79.205501 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -0.727 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -496.745905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.745905 (E_RNA) where: Base-Base interactions energy: -339.886 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.064 local terms energy: -156.795438 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.880 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: 441 Temperature: 0.950000 Total energy: -480.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.556860 (E_RNA) where: Base-Base interactions energy: -330.909 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.131 local terms energy: -149.516877 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.067 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -488.925591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925591 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.250 local terms energy: -148.608084 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -42.895 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -418.363609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.363609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363609 (E_RNA) where: Base-Base interactions energy: -278.469 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.921 local terms energy: -138.973471 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -33.929 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -377.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631868 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.626 local terms energy: -132.233343 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -24.802 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -387.943191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.943191 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.948 local terms energy: -127.625506 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -29.893 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -357.288454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.288454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.288454 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.052 local terms energy: -115.515684 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -23.798 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -361.590721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.590721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.590721 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -106.716 Base-Backbone interact. energy: 1.430 local terms energy: -121.734558 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -27.023 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -206.341072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.341072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.341072 (E_RNA) where: Base-Base interactions energy: -120.653 where: short stacking energy: -61.843 Base-Backbone interact. energy: 0.552 local terms energy: -86.240620 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -6.325 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -154.520472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.520472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.520472 (E_RNA) where: Base-Base interactions energy: -73.577 where: short stacking energy: -36.411 Base-Backbone interact. energy: -1.472 local terms energy: -79.471625 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -2.241 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -500.621177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.621177 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.259 local terms energy: -159.609309 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -42.539 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -501.646648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.646648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646648 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.216 local terms energy: -142.621434 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.960 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -473.263653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263653 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.324 local terms energy: -141.779515 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -33.993 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: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -403.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.740349 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.879 local terms energy: -138.729214 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -29.740 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -384.970037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.970037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.970037 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.511 local terms energy: -127.501897 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -31.150 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -386.793732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.793732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793732 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.086 local terms energy: -133.900378 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -29.509 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -367.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.773071 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -102.699 Base-Backbone interact. energy: -0.315 local terms energy: -124.167931 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -28.554 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -352.905558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.905558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905558 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.605 local terms energy: -121.083373 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -185.918460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.918460 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -56.390 Base-Backbone interact. energy: 1.950 local terms energy: -99.960193 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -13.998 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -129.625177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.625177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.625177 (E_RNA) where: Base-Base interactions energy: -43.995 where: short stacking energy: -35.835 Base-Backbone interact. energy: -0.381 local terms energy: -85.249905 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -0.044 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -486.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252437 (E_RNA) where: Base-Base interactions energy: -337.909 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.016 local terms energy: -148.327732 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -43.253 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: 443 Temperature: 0.950000 Total energy: -495.332231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332231 (E_RNA) where: Base-Base interactions energy: -346.480 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.314 local terms energy: -148.537979 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -37.609 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -479.217617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217617 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.051 local terms energy: -148.820518 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -39.051 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -408.731513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.731513 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.613 local terms energy: -143.849658 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -34.316 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -398.948730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.948730 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.381 local terms energy: -131.390295 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -30.497 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -394.035957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.035957 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.612 local terms energy: -120.003502 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -32.181 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -359.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.828761 (E_RNA) where: Base-Base interactions energy: -234.874 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.648 local terms energy: -124.306040 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -34.427 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -377.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.981880 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.619 local terms energy: -121.323338 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.083 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: 443 Temperature: 1.300000 Total energy: -137.372633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.372633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.372633 (E_RNA) where: Base-Base interactions energy: -54.386 where: short stacking energy: -47.093 Base-Backbone interact. energy: 0.702 local terms energy: -83.688548 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -0.158 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -129.260335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.260335 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -36.568 Base-Backbone interact. energy: -0.429 local terms energy: -82.337997 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: 3.067 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -498.379859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.379859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.379859 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -148.431 Base-Backbone interact. energy: 1.189 local terms energy: -152.551517 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.098 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -494.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296086 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.482 local terms energy: -150.365885 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -41.417 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -479.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581953 (E_RNA) where: Base-Base interactions energy: -339.404 where: short stacking energy: -141.550 Base-Backbone interact. energy: 0.263 local terms energy: -140.440751 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -35.687 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -428.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.296126 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -127.347 Base-Backbone interact. energy: -1.528 local terms energy: -146.498084 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -36.251 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -408.886798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.886798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.886798 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.067 local terms energy: -135.250699 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.354 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -377.696188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.696188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.696188 (E_RNA) where: Base-Base interactions energy: -246.304 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.493 local terms energy: -130.899405 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.895 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -366.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.279338 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -103.086 Base-Backbone interact. energy: -1.076 local terms energy: -120.712608 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -27.087 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -341.006698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.006698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.006698 (E_RNA) where: Base-Base interactions energy: -227.618 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.881 local terms energy: -112.506719 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -134.664157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.664157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.664157 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -48.374 Base-Backbone interact. energy: 0.468 local terms energy: -85.983226 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -7.422 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: 444 Temperature: 1.350000 Total energy: -139.278054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.278054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.278054 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -48.614 Base-Backbone interact. energy: 6.257 local terms energy: -78.738372 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -3.005 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -500.400067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400067 (E_RNA) where: Base-Base interactions energy: -340.718 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.283 local terms energy: -159.399424 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.140 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -483.318515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318515 (E_RNA) where: Base-Base interactions energy: -337.452 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.324 local terms energy: -145.542657 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -48.514 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -484.485077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.485077 (E_RNA) where: Base-Base interactions energy: -330.704 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.279 local terms energy: -153.502180 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -44.998 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -428.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.661967 (E_RNA) where: Base-Base interactions energy: -295.611 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.374 local terms energy: -132.676587 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.192 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: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -413.048501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.048501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.048501 (E_RNA) where: Base-Base interactions energy: -280.197 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.074 local terms energy: -132.776922 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.220 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -383.451450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.451450 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -103.916 Base-Backbone interact. energy: -0.335 local terms energy: -128.984379 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -24.157 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -358.607900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.607900 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.731 local terms energy: -117.078350 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -26.479 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -328.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.395736 (E_RNA) where: Base-Base interactions energy: -233.479 where: short stacking energy: -87.292 Base-Backbone interact. energy: 0.142 local terms energy: -95.058770 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -13.460 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -146.212014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.212014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.212014 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -45.928 Base-Backbone interact. energy: 1.223 local terms energy: -101.706302 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: 0.475 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -138.984874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.984874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.984874 (E_RNA) where: Base-Base interactions energy: -58.794 where: short stacking energy: -57.687 Base-Backbone interact. energy: -0.259 local terms energy: -79.932657 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -6.188 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -492.110308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110308 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -156.588 Base-Backbone interact. energy: -1.128 local terms energy: -158.637775 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -477.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975031 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.079 local terms energy: -155.900461 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.758 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -491.959722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959722 (E_RNA) where: Base-Base interactions energy: -333.122 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.406 local terms energy: -158.431379 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.555 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: 446 Temperature: 1.050000 Total energy: -431.566580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.566580 (E_RNA) where: Base-Base interactions energy: -299.178 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.506 local terms energy: -131.881955 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -39.392 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -407.098110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.098110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.098110 (E_RNA) where: Base-Base interactions energy: -275.503 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.635 local terms energy: -130.961000 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.493 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -378.862849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.862849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862849 (E_RNA) where: Base-Base interactions energy: -252.198 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.406 local terms energy: -126.258618 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -21.124 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -373.241719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.241719 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -95.759 Base-Backbone interact. energy: -1.903 local terms energy: -122.867107 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -22.238 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -353.332420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.332420 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -100.751 Base-Backbone interact. energy: -1.189 local terms energy: -121.319589 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -27.642 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -167.971458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.971458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.971458 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -46.033 Base-Backbone interact. energy: 2.831 local terms energy: -97.409528 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.900 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -139.820729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.820729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.820729 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.085 local terms energy: -76.409291 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.887 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -499.777524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.777524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777524 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.113 local terms energy: -161.389332 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.901 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -478.048423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.048423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048423 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.028 local terms energy: -150.795299 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -473.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166336 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.048 local terms energy: -136.791936 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.945 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -415.106133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.106133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.106133 (E_RNA) where: Base-Base interactions energy: -281.987 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.407 local terms energy: -132.712574 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -33.319 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -397.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377917 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -111.630 Base-Backbone interact. energy: 0.231 local terms energy: -140.714715 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -33.679 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -389.865598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865598 (E_RNA) where: Base-Base interactions energy: -262.567 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.372 local terms energy: -126.926425 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -33.150 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -362.558733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558733 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.437 local terms energy: -115.736463 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -28.588 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -367.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.274912 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.869 local terms energy: -118.846945 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.280 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -146.562063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.562063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562063 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.384 local terms energy: -90.942818 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -7.078 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -126.910045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910045 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.299 local terms energy: -86.946142 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -3.038 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -501.324045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.324045 (E_RNA) where: Base-Base interactions energy: -336.915 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.008 local terms energy: -164.401701 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -47.719 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -485.722917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.722917 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -150.900 Base-Backbone interact. energy: -1.993 local terms energy: -144.880801 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -47.929 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -480.931572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.931572 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.383 local terms energy: -126.877436 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -9.880 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -433.033316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.033316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.033316 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -121.747 Base-Backbone interact. energy: 0.168 local terms energy: -147.228915 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.812 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -401.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766457 (E_RNA) where: Base-Base interactions energy: -274.974 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.393 local terms energy: -126.399361 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -39.378 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -382.504307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.504307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.504307 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.495 local terms energy: -122.899237 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.795 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -360.761393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.761393 (E_RNA) where: Base-Base interactions energy: -236.544 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.203 local terms energy: -124.014815 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.269 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -323.469385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.469385 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -97.902 Base-Backbone interact. energy: 2.121 local terms energy: -112.056778 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -23.360 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -135.009514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.009514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.009514 (E_RNA) where: Base-Base interactions energy: -46.840 where: short stacking energy: -44.702 Base-Backbone interact. energy: -0.470 local terms energy: -87.699945 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -4.709 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -144.862974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.862974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.862974 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -45.747 Base-Backbone interact. energy: 0.926 local terms energy: -80.360455 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.595 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: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -488.039990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.039990 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.241 local terms energy: -154.474832 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -45.784 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -479.843854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843854 (E_RNA) where: Base-Base interactions energy: -328.515 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.427 local terms energy: -150.902027 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.838 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -480.540343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.540343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540343 (E_RNA) where: Base-Base interactions energy: -328.425 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.272 local terms energy: -151.843351 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.711 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -440.785109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.785109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.785109 (E_RNA) where: Base-Base interactions energy: -296.206 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.159 local terms energy: -144.420147 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -35.844 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -408.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.301150 (E_RNA) where: Base-Base interactions energy: -270.940 where: short stacking energy: -116.832 Base-Backbone interact. energy: 0.102 local terms energy: -137.463474 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -34.617 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -388.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.125702 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.119 local terms energy: -124.767334 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -30.578 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: 449 Temperature: 1.200000 Total energy: -352.896135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.896135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896135 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -99.961 Base-Backbone interact. energy: 0.702 local terms energy: -121.172047 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -23.542 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -341.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.763971 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -104.615 Base-Backbone interact. energy: -1.476 local terms energy: -105.118369 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -26.486 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -135.487937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.487937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.487937 (E_RNA) where: Base-Base interactions energy: -55.279 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.443 local terms energy: -79.766014 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -6.709 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -131.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.917051 (E_RNA) where: Base-Base interactions energy: -40.113 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.835 local terms energy: -90.969125 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -9.074 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -496.304766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.304766 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.098 local terms energy: -149.721222 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.404 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: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -481.100503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.100503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.100503 (E_RNA) where: Base-Base interactions energy: -332.391 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.449 local terms energy: -148.259697 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -44.185 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -478.130488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130488 (E_RNA) where: Base-Base interactions energy: -323.556 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.538 local terms energy: -154.036626 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -44.474 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -408.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.402454 (E_RNA) where: Base-Base interactions energy: -274.515 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.462 local terms energy: -133.424710 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -33.445 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -373.572525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.572525 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.158 local terms energy: -119.933357 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -26.563 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -372.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987201 (E_RNA) where: Base-Base interactions energy: -254.151 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.588 local terms energy: -118.248505 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -32.611 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -380.043853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.043853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.043853 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.245 local terms energy: -128.394997 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -27.943 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -348.644417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644417 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -103.238 Base-Backbone interact. energy: 0.237 local terms energy: -123.313102 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -24.111 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -133.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.009633 (E_RNA) where: Base-Base interactions energy: -54.111 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.791 local terms energy: -78.108338 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 2.706 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -153.502152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.502152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.502152 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.448 local terms energy: -90.460536 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -4.658 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -491.516829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516829 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -148.252 Base-Backbone interact. energy: 0.682 local terms energy: -153.133770 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -43.804 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -483.377002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.377002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377002 (E_RNA) where: Base-Base interactions energy: -333.104 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.235 local terms energy: -150.037365 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -43.856 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -488.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742701 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.802 local terms energy: -148.135674 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -42.347 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -430.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051182 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.012 local terms energy: -137.517868 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -36.764 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -410.160428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.160428 (E_RNA) where: Base-Base interactions energy: -273.304 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.670 local terms energy: -136.186934 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -34.204 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -369.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.653094 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.054 local terms energy: -121.571030 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -31.822 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -348.463004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463004 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.466 local terms energy: -104.825331 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -23.265 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: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -326.088535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088535 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.758 local terms energy: -105.629081 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -20.873 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -134.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.653541 (E_RNA) where: Base-Base interactions energy: -60.476 where: short stacking energy: -51.686 Base-Backbone interact. energy: -0.780 local terms energy: -73.397108 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: 2.363 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -144.412981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.412981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.412981 (E_RNA) where: Base-Base interactions energy: -68.883 where: short stacking energy: -46.229 Base-Backbone interact. energy: -1.191 local terms energy: -74.339573 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -2.983 tors. eta vs tors. theta energy: -5.248 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -508.685080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685080 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.634 local terms energy: -161.933931 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.566 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -473.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.463005 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.698 local terms energy: -136.232076 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.996 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -467.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.901889 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.382 local terms energy: -144.387621 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.214 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -433.486453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.486453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.486453 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.350 local terms energy: -137.095699 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -38.740 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -406.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.226982 (E_RNA) where: Base-Base interactions energy: -273.140 where: short stacking energy: -120.236 Base-Backbone interact. energy: -1.212 local terms energy: -131.875646 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.406 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: 452 Temperature: 1.150000 Total energy: -370.040122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.040122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.040122 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.890 local terms energy: -123.699051 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -25.455 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -353.305729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305729 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.278 local terms energy: -112.540989 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -325.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.952885 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.614 local terms energy: -115.199820 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -26.040 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -141.002311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.002311 (E_RNA) where: Base-Base interactions energy: -65.993 where: short stacking energy: -61.659 Base-Backbone interact. energy: 1.462 local terms energy: -76.471239 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -1.890 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -142.109001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.109001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.109001 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -42.949 Base-Backbone interact. energy: 0.698 local terms energy: -90.928618 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -6.633 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -501.377180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.377180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377180 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -156.276 Base-Backbone interact. energy: 0.055 local terms energy: -147.203769 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -44.488 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -486.052740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052740 (E_RNA) where: Base-Base interactions energy: -331.248 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.007 local terms energy: -154.797835 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.133 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -473.376974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.376974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376974 (E_RNA) where: Base-Base interactions energy: -331.548 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.063 local terms energy: -141.766711 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.535 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -414.113472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.113472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.113472 (E_RNA) where: Base-Base interactions energy: -277.212 where: short stacking energy: -128.713 Base-Backbone interact. energy: -1.012 local terms energy: -135.890047 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -29.297 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -418.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.655874 (E_RNA) where: Base-Base interactions energy: -289.187 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.140 local terms energy: -129.329166 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -35.781 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -389.822963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822963 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.869 local terms energy: -128.966789 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.014 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -353.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851792 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.270 local terms energy: -118.048370 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.340 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -325.823467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.823467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823467 (E_RNA) where: Base-Base interactions energy: -228.609 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.441 local terms energy: -96.773589 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -25.491 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -155.022013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.022013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.022013 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -44.524 Base-Backbone interact. energy: -2.705 local terms energy: -80.058905 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 0.311 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: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -123.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.072462 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.375 local terms energy: -84.196842 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: 2.739 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -502.102232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102232 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -141.950 Base-Backbone interact. energy: -1.980 local terms energy: -160.262334 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.338 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -498.111763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.111763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.111763 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.523 local terms energy: -163.235619 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -47.606 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -471.840027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.840027 (E_RNA) where: Base-Base interactions energy: -325.803 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.935 local terms energy: -145.101793 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -44.732 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: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -436.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.708491 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.455 local terms energy: -135.387705 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.881 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -373.547909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.547909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547909 (E_RNA) where: Base-Base interactions energy: -254.082 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.390 local terms energy: -119.076212 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -24.909 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: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -385.424417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.424417 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.148 local terms energy: -128.973190 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -30.169 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -367.888855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.888855 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -108.444 Base-Backbone interact. energy: 0.437 local terms energy: -112.300263 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -23.054 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -366.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315602 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.020 local terms energy: -122.964136 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -36.327 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -145.058010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.058010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.058010 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -57.681 Base-Backbone interact. energy: -1.651 local terms energy: -81.214371 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.064 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -146.045153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.045153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.045153 (E_RNA) where: Base-Base interactions energy: -59.746 where: short stacking energy: -42.791 Base-Backbone interact. energy: 4.159 local terms energy: -90.458843 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 0.080 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -499.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205489 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.247 local terms energy: -163.505880 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.377 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -492.332699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.332699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.332699 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.402 local terms energy: -154.232845 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.305 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -470.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.405390 (E_RNA) where: Base-Base interactions energy: -325.241 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.513 local terms energy: -144.651165 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.473 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -403.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.657159 (E_RNA) where: Base-Base interactions energy: -277.331 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.431 local terms energy: -125.896013 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -27.588 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -417.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.344729 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.321 local terms energy: -143.746913 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -35.412 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -397.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.397910 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.165 local terms energy: -129.199880 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -32.352 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -385.557326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557326 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.118 local terms energy: -132.845636 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -31.584 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -375.896918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.896918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.896918 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.525 local terms energy: -132.544592 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -29.139 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: 455 Temperature: 1.300000 Total energy: -147.311506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.311506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.311506 (E_RNA) where: Base-Base interactions energy: -61.420 where: short stacking energy: -57.874 Base-Backbone interact. energy: -0.363 local terms energy: -85.529264 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -4.351 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: 455 Temperature: 1.350000 Total energy: -129.814192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.814192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.814192 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.167 local terms energy: -84.267169 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 0.437 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -493.077588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.077588 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -159.173 Base-Backbone interact. energy: 0.253 local terms energy: -152.577189 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.305 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -490.908085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.908085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908085 (E_RNA) where: Base-Base interactions energy: -340.452 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.518 local terms energy: -149.938932 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.670 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -474.071142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.071142 (E_RNA) where: Base-Base interactions energy: -325.055 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.028 local terms energy: -148.987435 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.928 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -433.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.879656 (E_RNA) where: Base-Base interactions energy: -291.131 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.734 local terms energy: -142.014909 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.082 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -381.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.960365 (E_RNA) where: Base-Base interactions energy: -261.045 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.823 local terms energy: -120.092099 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -28.666 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -404.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.187536 (E_RNA) where: Base-Base interactions energy: -275.162 where: short stacking energy: -121.094 Base-Backbone interact. energy: 0.401 local terms energy: -129.426350 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.102 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -375.718700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.718700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718700 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -118.095 Base-Backbone interact. energy: 1.774 local terms energy: -111.039029 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -29.381 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -347.812248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812248 (E_RNA) where: Base-Base interactions energy: -233.597 where: short stacking energy: -101.560 Base-Backbone interact. energy: 0.371 local terms energy: -114.586444 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -29.987 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -162.321237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.321237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.321237 (E_RNA) where: Base-Base interactions energy: -80.346 where: short stacking energy: -55.242 Base-Backbone interact. energy: -0.608 local terms energy: -81.367060 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -5.234 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -183.561967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.561967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.561967 (E_RNA) where: Base-Base interactions energy: -104.870 where: short stacking energy: -58.592 Base-Backbone interact. energy: 1.347 local terms energy: -80.039031 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -2.413 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -500.235784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235784 (E_RNA) where: Base-Base interactions energy: -337.391 where: short stacking energy: -141.321 Base-Backbone interact. energy: 0.305 local terms energy: -163.149489 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -44.563 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -492.095767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.095767 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.156 local terms energy: -160.103996 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -41.972 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -473.519788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.519788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.519788 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.546 local terms energy: -144.326729 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -428.312375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.312375 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.544 local terms energy: -136.074865 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.218 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -372.593200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.593200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.593200 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.039 local terms energy: -123.503315 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -26.505 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -366.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.096667 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.102 local terms energy: -127.719581 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -32.593 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: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -368.231429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231429 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -103.677 Base-Backbone interact. energy: -0.347 local terms energy: -113.044131 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -31.605 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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -336.201897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.201897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.201897 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.501 local terms energy: -115.024836 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -27.868 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -161.334781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.334781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.334781 (E_RNA) where: Base-Base interactions energy: -68.881 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.158 local terms energy: -92.296333 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -3.585 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -158.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.731600 (E_RNA) where: Base-Base interactions energy: -81.723 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.637 local terms energy: -76.372418 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -1.263 tors. eta vs tors. theta energy: -9.130 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -492.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915196 (E_RNA) where: Base-Base interactions energy: -350.390 where: short stacking energy: -152.493 Base-Backbone interact. energy: 0.590 local terms energy: -143.114624 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.796 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -488.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708585 (E_RNA) where: Base-Base interactions energy: -334.330 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.015 local terms energy: -154.363285 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.780 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -477.606551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.606551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.606551 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.196 local terms energy: -151.845299 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -43.793 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -411.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.900394 (E_RNA) where: Base-Base interactions energy: -286.675 where: short stacking energy: -138.098 Base-Backbone interact. energy: -1.283 local terms energy: -123.942995 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -35.064 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -389.279791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.279791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.279791 (E_RNA) where: Base-Base interactions energy: -262.712 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.243 local terms energy: -126.324759 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -21.243 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -377.255848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.255848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255848 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -127.588 Base-Backbone interact. energy: 1.078 local terms energy: -125.319018 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.279 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -360.038378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.038378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038378 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.359 local terms energy: -122.880479 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -28.846 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -334.048542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048542 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.683 local terms energy: -111.548131 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.941 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -178.890251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.890251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.890251 (E_RNA) where: Base-Base interactions energy: -74.155 where: short stacking energy: -48.548 Base-Backbone interact. energy: 0.987 local terms energy: -105.722217 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -8.293 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -152.963570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963570 (E_RNA) where: Base-Base interactions energy: -68.906 where: short stacking energy: -53.453 Base-Backbone interact. energy: -0.443 local terms energy: -83.614974 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -9.469 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -499.484210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484210 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.164 local terms energy: -143.173704 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -485.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.210158 (E_RNA) where: Base-Base interactions energy: -330.120 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.186 local terms energy: -154.903456 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.160 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -474.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393707 (E_RNA) where: Base-Base interactions energy: -339.555 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.033 local terms energy: -134.806002 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -43.173 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -407.147186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.147186 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -116.615 Base-Backbone interact. energy: -1.042 local terms energy: -130.459498 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.038 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -396.416775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.416775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416775 (E_RNA) where: Base-Base interactions energy: -279.224 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.625 local terms energy: -116.567858 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.156 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -402.283857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.283857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.283857 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -117.553 Base-Backbone interact. energy: -1.640 local terms energy: -143.224596 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -34.441 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -394.878419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.878419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.878419 (E_RNA) where: Base-Base interactions energy: -264.922 where: short stacking energy: -113.949 Base-Backbone interact. energy: 0.500 local terms energy: -130.456115 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.263 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -333.186477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.186477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.186477 (E_RNA) where: Base-Base interactions energy: -212.322 where: short stacking energy: -94.449 Base-Backbone interact. energy: 0.123 local terms energy: -120.987952 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -20.063 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -151.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.106930 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -48.128 Base-Backbone interact. energy: 0.111 local terms energy: -88.009419 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 0.228 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -142.645840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.645840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.645840 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.275 local terms energy: -76.087751 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: 0.022 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -490.486302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486302 (E_RNA) where: Base-Base interactions energy: -342.019 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.652 local terms energy: -147.815437 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -47.341 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -484.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.023145 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -147.027 Base-Backbone interact. energy: 1.728 local terms energy: -134.927370 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.859 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -477.865885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865885 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.629 local terms energy: -149.190806 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -43.951 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -404.234268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234268 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.119 local terms energy: -132.274648 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -30.040 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -422.949022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.949022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.949022 (E_RNA) where: Base-Base interactions energy: -283.494 where: short stacking energy: -134.585 Base-Backbone interact. energy: 0.859 local terms energy: -140.314201 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -12.648 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -418.676874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.676874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.676874 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.705 local terms energy: -146.449586 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.302 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -374.560679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.560679 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -116.209 Base-Backbone interact. energy: 0.719 local terms energy: -128.878819 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.944 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -335.224971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.224971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.224971 (E_RNA) where: Base-Base interactions energy: -216.468 where: short stacking energy: -93.902 Base-Backbone interact. energy: 0.264 local terms energy: -119.020780 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -20.520 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -137.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.838181 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -42.258 Base-Backbone interact. energy: -0.424 local terms energy: -95.155881 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -0.979 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -131.945420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.945420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.945420 (E_RNA) where: Base-Base interactions energy: -46.609 where: short stacking energy: -42.980 Base-Backbone interact. energy: 1.422 local terms energy: -86.758291 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -5.166 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -494.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.038768 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.650 local terms energy: -151.472297 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -43.219 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -498.873751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.873751 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -153.578 Base-Backbone interact. energy: 0.780 local terms energy: -148.072731 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.240 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -472.596099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.596099 (E_RNA) where: Base-Base interactions energy: -318.927 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.028 local terms energy: -153.640824 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -42.453 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -427.750412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.750412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.750412 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.130 local terms energy: -145.811821 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.258 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -408.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.120884 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -122.344 Base-Backbone interact. energy: 1.571 local terms energy: -136.415682 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -38.322 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -407.508497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.508497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.508497 (E_RNA) where: Base-Base interactions energy: -274.807 where: short stacking energy: -114.426 Base-Backbone interact. energy: -1.001 local terms energy: -131.700167 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -32.695 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -373.023783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.023783 (E_RNA) where: Base-Base interactions energy: -248.577 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.146 local terms energy: -124.300230 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -29.319 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -338.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.343915 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.827 local terms energy: -114.994856 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -23.777 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -142.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.365114 (E_RNA) where: Base-Base interactions energy: -49.968 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.508 local terms energy: -91.889470 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -6.234 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -125.927126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.927126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.927126 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -33.034 Base-Backbone interact. energy: -1.157 local terms energy: -80.004037 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: 4.955 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -501.834767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834767 (E_RNA) where: Base-Base interactions energy: -346.825 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.043 local terms energy: -154.966679 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -40.337 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -481.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622330 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -145.950 Base-Backbone interact. energy: 0.975 local terms energy: -154.861678 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -41.067 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -471.442559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442559 (E_RNA) where: Base-Base interactions energy: -326.070 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.634 local terms energy: -144.738627 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.106 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -430.922151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.922151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.922151 (E_RNA) where: Base-Base interactions energy: -284.677 where: short stacking energy: -142.675 Base-Backbone interact. energy: 0.406 local terms energy: -146.651749 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.695 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: 462 Temperature: 1.100000 Total energy: -406.850705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.850705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.850705 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -117.381 Base-Backbone interact. energy: -1.180 local terms energy: -139.152708 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -31.312 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -367.617045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.617045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617045 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -99.313 Base-Backbone interact. energy: -2.059 local terms energy: -130.131111 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -30.921 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -358.192061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.192061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192061 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -96.357 Base-Backbone interact. energy: 0.228 local terms energy: -123.948816 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -24.613 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -349.545478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.545478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.545478 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.643 local terms energy: -118.249543 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -22.410 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: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -141.156072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.156072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.156072 (E_RNA) where: Base-Base interactions energy: -70.459 where: short stacking energy: -57.927 Base-Backbone interact. energy: -0.569 local terms energy: -70.128763 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -4.435 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.524117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.524117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.524117 (E_RNA) where: Base-Base interactions energy: -52.368 where: short stacking energy: -50.508 Base-Backbone interact. energy: 0.057 local terms energy: -81.212824 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -12.078 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -499.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200381 (E_RNA) where: Base-Base interactions energy: -343.008 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.228 local terms energy: -155.963869 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.739 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: 463 Temperature: 0.950000 Total energy: -490.694819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694819 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.462 local terms energy: -149.652893 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -43.577 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -462.770948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.770948 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.326 local terms energy: -137.813811 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -40.392 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -418.032514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.032514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.032514 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.031 local terms energy: -138.225248 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -35.652 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -394.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.937857 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.652 local terms energy: -130.658535 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -26.590 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -374.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.500305 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.109 local terms energy: -132.354637 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.132 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -371.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.643332 (E_RNA) where: Base-Base interactions energy: -244.187 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.151 local terms energy: -127.305269 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -26.026 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -322.288510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.288510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.288510 (E_RNA) where: Base-Base interactions energy: -212.025 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.220 local terms energy: -110.044175 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -25.150 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -146.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.941287 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.180 local terms energy: -83.803237 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: 1.455 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -121.371674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.371674 (E_RNA) where: Base-Base interactions energy: -36.910 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.610 local terms energy: -83.850891 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: 7.694 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -504.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502437 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -145.952 Base-Backbone interact. energy: -1.113 local terms energy: -169.362668 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -45.880 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: 464 Temperature: 0.950000 Total energy: -493.690353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.690353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690353 (E_RNA) where: Base-Base interactions energy: -351.427 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.659 local terms energy: -141.604207 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.230 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -427.238035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.238035 (E_RNA) where: Base-Base interactions energy: -289.726 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.529 local terms energy: -136.982575 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.277 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -470.373137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.373137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.373137 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.595 local terms energy: -142.148212 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -39.681 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -419.949072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.949072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.949072 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.708 local terms energy: -133.057442 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -42.652 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -381.016362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.016362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.016362 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -119.309 Base-Backbone interact. energy: 1.644 local terms energy: -124.978975 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -27.362 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -355.202109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.202109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202109 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -102.189 Base-Backbone interact. energy: 1.369 local terms energy: -109.701736 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -20.161 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -334.612482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.612482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.612482 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.199 local terms energy: -116.476842 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -22.932 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -144.226309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.226309 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -40.560 Base-Backbone interact. energy: 0.605 local terms energy: -80.415092 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -6.131 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -128.079953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.079953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.079953 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.649 local terms energy: -92.139404 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -0.775 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -487.544164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.544164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.544164 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.022 local terms energy: -149.776662 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -47.560 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -483.637224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.637224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.637224 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -134.617 Base-Backbone interact. energy: 0.967 local terms energy: -135.701191 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -37.803 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -424.372597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.372597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372597 (E_RNA) where: Base-Base interactions energy: -284.431 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.385 local terms energy: -139.556211 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -459.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407961 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.336 local terms energy: -136.201474 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -36.438 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -420.164868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.164868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164868 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -122.353 Base-Backbone interact. energy: -1.274 local terms energy: -145.209538 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -41.097 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: 465 Temperature: 1.150000 Total energy: -377.199595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199595 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.889 local terms energy: -122.125791 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.349 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -344.213000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.213000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.213000 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.593 local terms energy: -111.493359 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -25.264 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -351.069082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069082 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -108.312 Base-Backbone interact. energy: -1.661 local terms energy: -106.832117 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -21.070 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -138.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.327015 (E_RNA) where: Base-Base interactions energy: -57.545 where: short stacking energy: -50.897 Base-Backbone interact. energy: 0.400 local terms energy: -81.182289 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -3.794 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -135.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.382256 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -43.703 Base-Backbone interact. energy: 0.427 local terms energy: -91.613315 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -0.698 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -507.387420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.387420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387420 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -146.015 Base-Backbone interact. energy: 0.028 local terms energy: -150.448060 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -40.940 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -489.040412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.040412 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -142.532 Base-Backbone interact. energy: 1.883 local terms energy: -149.818738 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.077 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -474.060264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060264 (E_RNA) where: Base-Base interactions energy: -321.041 where: short stacking energy: -143.842 Base-Backbone interact. energy: -1.594 local terms energy: -151.426005 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.184 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -409.526961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.526961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.526961 (E_RNA) where: Base-Base interactions energy: -275.101 where: short stacking energy: -122.428 Base-Backbone interact. energy: -1.245 local terms energy: -133.181839 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -31.484 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -373.209330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.209330 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.029 local terms energy: -132.819989 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -31.240 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -390.131559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.131559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131559 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.753 local terms energy: -125.536998 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -37.422 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -360.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.795899 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.644 local terms energy: -127.583088 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -31.478 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -334.172896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.172896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172896 (E_RNA) where: Base-Base interactions energy: -220.550 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.627 local terms energy: -112.995850 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -26.050 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -156.657493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.657493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.657493 (E_RNA) where: Base-Base interactions energy: -63.961 where: short stacking energy: -51.500 Base-Backbone interact. energy: 0.796 local terms energy: -93.492347 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -5.238 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -157.306912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.306912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.306912 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -43.116 Base-Backbone interact. energy: 0.014 local terms energy: -84.473422 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.581 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -494.416310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416310 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.607 local terms energy: -144.294240 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -41.357 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -487.033000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.033000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033000 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.729 local terms energy: -149.039538 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -44.733 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -478.658328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658328 (E_RNA) where: Base-Base interactions energy: -331.089 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.326 local terms energy: -147.243217 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -46.268 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -431.706834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.706834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.706834 (E_RNA) where: Base-Base interactions energy: -293.885 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.835 local terms energy: -136.987132 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -41.103 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -354.482062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.482062 (E_RNA) where: Base-Base interactions energy: -226.947 where: short stacking energy: -99.133 Base-Backbone interact. energy: 0.086 local terms energy: -127.620796 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -26.433 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -370.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348819 (E_RNA) where: Base-Base interactions energy: -243.035 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.433 local terms energy: -126.880804 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -27.151 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -413.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.513912 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -133.274 Base-Backbone interact. energy: -0.424 local terms energy: -138.507525 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.179 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -316.487603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.487603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487603 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.113 local terms energy: -106.863090 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -18.598 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -147.972448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.972448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.972448 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -44.836 Base-Backbone interact. energy: 1.050 local terms energy: -92.698151 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -4.597 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -145.855078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.855078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.855078 (E_RNA) where: Base-Base interactions energy: -57.523 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.026 local terms energy: -88.306365 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -4.205 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -504.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.981402 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.133 local terms energy: -157.319750 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.548 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -485.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345970 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -142.627 Base-Backbone interact. energy: -2.110 local terms energy: -155.665308 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.209 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -442.920353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920353 (E_RNA) where: Base-Base interactions energy: -302.344 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.988 local terms energy: -139.588966 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -41.874 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -465.410823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.410823 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.878 local terms energy: -137.653726 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -41.318 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -372.498698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.498698 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.011 local terms energy: -116.813765 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -19.670 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -339.381115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.381115 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.367 local terms energy: -125.396586 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.622 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: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -339.219715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.219715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.219715 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.159 local terms energy: -118.305727 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -24.898 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -364.432094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432094 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -106.386 Base-Backbone interact. energy: 0.475 local terms energy: -124.469199 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.211 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: 468 Temperature: 1.300000 Total energy: -133.024237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.024237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.024237 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.593 local terms energy: -79.653939 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -1.077 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: 468 Temperature: 1.350000 Total energy: -155.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.390161 (E_RNA) where: Base-Base interactions energy: -86.310 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.743 local terms energy: -68.337258 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -1.101 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -493.555996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555996 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.282 local terms energy: -144.949153 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -40.494 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -496.212782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.212782 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.723 local terms energy: -146.422708 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.371 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -418.236711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.236711 (E_RNA) where: Base-Base interactions energy: -277.582 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.605 local terms energy: -140.050059 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -33.421 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -469.117746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.117746 (E_RNA) where: Base-Base interactions energy: -326.508 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.160 local terms energy: -142.449687 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.980 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -393.438836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438836 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.161 local terms energy: -131.664432 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -32.619 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -354.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.760477 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.531 local terms energy: -121.034771 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -22.619 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -335.254997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.254997 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -96.704 Base-Backbone interact. energy: -0.402 local terms energy: -121.692237 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -25.796 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -363.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538735 (E_RNA) where: Base-Base interactions energy: -241.374 where: short stacking energy: -106.075 Base-Backbone interact. energy: -1.265 local terms energy: -120.900050 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -28.871 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -145.876942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.876942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.876942 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.549 local terms energy: -95.909289 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -8.279 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -135.517714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.517714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517714 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -51.230 Base-Backbone interact. energy: -1.735 local terms energy: -80.978685 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -9.017 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -498.653332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653332 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.694 local terms energy: -147.853194 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -42.098 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -480.194373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.194373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.194373 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -143.885 Base-Backbone interact. energy: -1.054 local terms energy: -156.336742 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.075 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -468.868258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.868258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868258 (E_RNA) where: Base-Base interactions energy: -323.662 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.201 local terms energy: -145.005641 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.285 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -399.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.026961 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -121.573 Base-Backbone interact. energy: 0.335 local terms energy: -130.496048 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -31.501 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -393.345038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.345038 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -118.228 Base-Backbone interact. energy: -1.450 local terms energy: -131.277001 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -35.282 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -351.059396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.059396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.059396 (E_RNA) where: Base-Base interactions energy: -234.505 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.628 local terms energy: -115.926308 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.480 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -389.962263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.962263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.962263 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.428 local terms energy: -109.149431 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -31.055 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -316.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.630694 (E_RNA) where: Base-Base interactions energy: -198.716 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.534 local terms energy: -117.380311 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -23.061 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -137.443881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.443881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.443881 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -44.717 Base-Backbone interact. energy: -0.911 local terms energy: -72.576638 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: 0.737 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -136.016022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.016022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.016022 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.896 local terms energy: -90.492226 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -2.622 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -498.948771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948771 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.105 local terms energy: -158.812730 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.026 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -481.201450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.201450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.201450 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.135 local terms energy: -146.513606 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -38.135 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -487.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755081 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.220 local terms energy: -156.710813 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.860 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -430.951152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.951152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.951152 (E_RNA) where: Base-Base interactions energy: -289.212 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.046 local terms energy: -141.692620 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.846 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -404.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969325 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -121.551 Base-Backbone interact. energy: 1.286 local terms energy: -135.603588 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -34.602 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -373.227567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.227567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.227567 (E_RNA) where: Base-Base interactions energy: -249.824 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.041 local terms energy: -123.362863 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.070 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -372.623577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623577 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -112.545 Base-Backbone interact. energy: 0.084 local terms energy: -117.454273 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -27.304 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -309.516262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516262 (E_RNA) where: Base-Base interactions energy: -191.926 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.063 local terms energy: -117.526679 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -25.165 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -213.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292463 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -71.217 Base-Backbone interact. energy: 0.913 local terms energy: -90.449419 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -12.350 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -161.756562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.756562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756562 (E_RNA) where: Base-Base interactions energy: -80.207 where: short stacking energy: -35.870 Base-Backbone interact. energy: -1.679 local terms energy: -79.870342 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: 4.563 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -490.165738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.165738 (E_RNA) where: Base-Base interactions energy: -342.460 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.695 local terms energy: -147.011202 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -34.860 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -485.314152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314152 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.870 local terms energy: -153.701581 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -42.976 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -483.095122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095122 (E_RNA) where: Base-Base interactions energy: -341.936 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.042 local terms energy: -141.117766 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.537 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -427.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336809 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -138.597 Base-Backbone interact. energy: -1.356 local terms energy: -133.282429 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -39.670 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: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -407.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.406398 (E_RNA) where: Base-Base interactions energy: -277.847 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.620 local terms energy: -128.938718 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.813 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -408.754855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.754855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.754855 (E_RNA) where: Base-Base interactions energy: -273.975 where: short stacking energy: -118.429 Base-Backbone interact. energy: -1.340 local terms energy: -133.439948 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.272 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -377.010714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.010714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.010714 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.065 local terms energy: -118.827331 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -29.104 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -324.598061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.598061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.598061 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.581 local terms energy: -115.954117 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -18.969 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -218.482964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.482964 (E_RNA) where: Base-Base interactions energy: -121.018 where: short stacking energy: -70.759 Base-Backbone interact. energy: 1.116 local terms energy: -98.581589 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -11.995 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -146.734959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.734959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.734959 (E_RNA) where: Base-Base interactions energy: -62.882 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.211 local terms energy: -83.642160 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -9.726 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -483.412355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.412355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.412355 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.337 local terms energy: -146.605699 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.150 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -476.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856488 (E_RNA) where: Base-Base interactions energy: -332.799 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.562 local terms energy: -143.495707 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.078 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -494.363966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.363966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363966 (E_RNA) where: Base-Base interactions energy: -339.850 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.891 local terms energy: -153.622748 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.745 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -424.962816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.962816 (E_RNA) where: Base-Base interactions energy: -289.789 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.740 local terms energy: -134.433997 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -34.624 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -395.855002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.855002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.855002 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.086 local terms energy: -130.934013 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -30.426 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -416.104503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.104503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104503 (E_RNA) where: Base-Base interactions energy: -281.474 where: short stacking energy: -124.443 Base-Backbone interact. energy: -0.325 local terms energy: -134.304970 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.104 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -389.180419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.180419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180419 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -112.032 Base-Backbone interact. energy: 0.337 local terms energy: -135.314468 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.641 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -320.008445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.008445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.008445 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.341 local terms energy: -106.116544 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.166 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -202.402264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.402264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.402264 (E_RNA) where: Base-Base interactions energy: -112.298 where: short stacking energy: -58.513 Base-Backbone interact. energy: -0.934 local terms energy: -89.169947 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -5.079 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: 473 Temperature: 1.350000 Total energy: -133.217076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.217076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.217076 (E_RNA) where: Base-Base interactions energy: -49.619 where: short stacking energy: -44.842 Base-Backbone interact. energy: -0.086 local terms energy: -83.512371 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: 4.299 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -500.427699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.427699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.427699 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.449 local terms energy: -160.259173 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.722 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -476.413398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.413398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413398 (E_RNA) where: Base-Base interactions energy: -337.281 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.738 local terms energy: -138.394015 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -35.699 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -434.962855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.962855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.962855 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.054 local terms energy: -146.036439 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -464.916797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.916797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.916797 (E_RNA) where: Base-Base interactions energy: -328.015 where: short stacking energy: -129.985 Base-Backbone interact. energy: -1.029 local terms energy: -135.872027 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -39.031 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -394.855657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.855657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.855657 (E_RNA) where: Base-Base interactions energy: -265.013 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.426 local terms energy: -129.416567 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -33.545 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -428.633099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.633099 (E_RNA) where: Base-Base interactions energy: -299.586 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.071 local terms energy: -128.975818 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -30.900 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -359.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.069315 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -104.508 Base-Backbone interact. energy: -1.499 local terms energy: -106.528301 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.943 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -335.704799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.704799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704799 (E_RNA) where: Base-Base interactions energy: -224.730 where: short stacking energy: -101.848 Base-Backbone interact. energy: 1.092 local terms energy: -112.066363 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -23.321 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -227.989494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.989494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.989494 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.331 local terms energy: -98.519805 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -15.139 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -133.913986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.913986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.913986 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -45.382 Base-Backbone interact. energy: -0.196 local terms energy: -88.322516 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: 1.788 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -498.835149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.835149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835149 (E_RNA) where: Base-Base interactions energy: -333.494 where: short stacking energy: -154.215 Base-Backbone interact. energy: -1.029 local terms energy: -164.311749 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.395 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: 475 Temperature: 0.950000 Total energy: -478.601670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.601670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601670 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.593 local terms energy: -140.084750 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -35.782 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -408.733179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.733179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.733179 (E_RNA) where: Base-Base interactions energy: -278.086 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.919 local terms energy: -129.728537 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -31.252 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -466.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.650243 (E_RNA) where: Base-Base interactions energy: -327.109 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.660 local terms energy: -138.881840 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.995 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -429.457080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.457080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457080 (E_RNA) where: Base-Base interactions energy: -300.243 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.298 local terms energy: -128.916486 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -41.284 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -372.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.674386 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -122.459 Base-Backbone interact. energy: 1.032 local terms energy: -116.687338 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.145 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -368.498782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.498782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.498782 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -98.765 Base-Backbone interact. energy: 0.271 local terms energy: -119.628871 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -25.024 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -310.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.612876 (E_RNA) where: Base-Base interactions energy: -193.814 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.093 local terms energy: -116.706291 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -22.521 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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -221.695008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.695008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.695008 (E_RNA) where: Base-Base interactions energy: -123.959 where: short stacking energy: -69.301 Base-Backbone interact. energy: 2.019 local terms energy: -99.754740 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -9.804 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -144.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722176 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -50.485 Base-Backbone interact. energy: 1.590 local terms energy: -95.827342 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -7.601 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -497.080336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.080336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080336 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.373 local terms energy: -158.255053 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -38.723 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: 476 Temperature: 0.950000 Total energy: -487.524442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524442 (E_RNA) where: Base-Base interactions energy: -334.409 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.776 local terms energy: -152.339225 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.632 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -463.981321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.981321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981321 (E_RNA) where: Base-Base interactions energy: -319.848 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.282 local terms energy: -143.850910 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -38.316 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -416.347957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.347957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.347957 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.753 local terms energy: -142.630339 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -39.559 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -425.133661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.133661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.133661 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -123.986 Base-Backbone interact. energy: -1.311 local terms energy: -138.933735 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -33.031 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -390.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.834969 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.901 local terms energy: -132.685518 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.160 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -368.125273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.125273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.125273 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -110.474 Base-Backbone interact. energy: 0.114 local terms energy: -126.779958 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.217 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -335.247931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247931 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.126 local terms energy: -108.173511 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -146.975989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.975989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.975989 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.430 local terms energy: -83.616909 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -3.708 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -176.235259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.235259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.235259 (E_RNA) where: Base-Base interactions energy: -91.640 where: short stacking energy: -36.669 Base-Backbone interact. energy: -1.890 local terms energy: -82.705647 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: 3.942 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -492.965753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965753 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.153 local terms energy: -145.189763 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.114 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -483.644881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.644881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644881 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -137.863 Base-Backbone interact. energy: 1.002 local terms energy: -151.634038 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.068 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: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -485.053978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.053978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.053978 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.081 local terms energy: -158.072059 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -43.395 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -434.368782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.368782 (E_RNA) where: Base-Base interactions energy: -282.684 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.431 local terms energy: -151.253012 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -40.492 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -402.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.695061 (E_RNA) where: Base-Base interactions energy: -275.754 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.161 local terms energy: -126.780397 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -40.323 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -365.304051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.304051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304051 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.184 local terms energy: -120.780393 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.725 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: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -385.660359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.660359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.660359 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -116.955 Base-Backbone interact. energy: 0.547 local terms energy: -129.088546 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -34.977 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -313.794670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.794670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.794670 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.352 local terms energy: -98.188002 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -12.169 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -146.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.442968 (E_RNA) where: Base-Base interactions energy: -58.721 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.486 local terms energy: -87.235765 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.868 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -190.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.262601 (E_RNA) where: Base-Base interactions energy: -103.428 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.267 local terms energy: -86.567499 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -6.604 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: 478 Temperature: 0.900000 Total energy: -502.688031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688031 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.467 local terms energy: -154.561060 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -41.371 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -478.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067624 (E_RNA) where: Base-Base interactions energy: -335.110 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.121 local terms energy: -142.836454 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -45.615 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -478.516717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516717 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.612 local terms energy: -153.165735 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.654 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -429.721295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.721295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.721295 (E_RNA) where: Base-Base interactions energy: -296.682 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.203 local terms energy: -132.835453 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -34.999 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -389.691439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.691439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691439 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.471 local terms energy: -131.371484 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.877 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -379.596057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596057 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.536 local terms energy: -115.773572 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -342.209792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209792 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.137 local terms energy: -106.732865 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.049 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -324.597196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.597196 (E_RNA) where: Base-Base interactions energy: -223.557 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.310 local terms energy: -100.729520 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -15.382 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: 478 Temperature: 1.300000 Total energy: -283.344884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.344884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344884 (E_RNA) where: Base-Base interactions energy: -192.499 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.504 local terms energy: -90.341282 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -16.606 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -140.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.869882 (E_RNA) where: Base-Base interactions energy: -70.874 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.421 local terms energy: -69.574710 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -6.948 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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -489.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.298874 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.237 local terms energy: -145.002739 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -42.261 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: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -484.129913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.129913 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.851 local terms energy: -148.507954 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.578 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -476.871287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.871287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.871287 (E_RNA) where: Base-Base interactions energy: -337.433 where: short stacking energy: -146.562 Base-Backbone interact. energy: 1.054 local terms energy: -140.492863 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -40.330 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: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -424.928653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.928653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928653 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.140 local terms energy: -138.419358 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -37.415 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -383.056916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056916 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -113.007 Base-Backbone interact. energy: 1.252 local terms energy: -127.732587 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.079 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -358.316426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.316426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.316426 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -94.243 Base-Backbone interact. energy: 0.290 local terms energy: -120.900308 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -20.773 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: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -363.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.475093 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.734 local terms energy: -107.899133 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -27.869 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -338.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.462319 (E_RNA) where: Base-Base interactions energy: -218.825 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.787 local terms energy: -118.849960 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -23.122 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -288.224276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.224276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224276 (E_RNA) where: Base-Base interactions energy: -187.501 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.802 local terms energy: -99.921412 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -12.875 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -135.769968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.769968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.769968 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.473 local terms energy: -93.123260 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -3.887 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -498.362029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.362029 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.375 local terms energy: -153.831128 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -39.101 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -485.719641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719641 (E_RNA) where: Base-Base interactions energy: -326.284 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.147 local terms energy: -159.288710 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -44.735 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -470.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124499 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -137.245 Base-Backbone interact. energy: -1.811 local terms energy: -147.069794 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.076 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -405.324611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.324611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.324611 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.419 local terms energy: -137.081701 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -35.790 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -416.131903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.131903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.131903 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.128 local terms energy: -141.783798 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -33.191 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -375.503644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.503644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503644 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -113.546 Base-Backbone interact. energy: 0.424 local terms energy: -124.974054 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.043 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -367.252269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252269 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.216 local terms energy: -122.103932 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -33.437 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -342.645034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.645034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645034 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.638 local terms energy: -125.111737 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -22.420 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -329.991028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991028 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.549 local terms energy: -109.406300 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -17.326 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -138.353254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.353254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.353254 (E_RNA) where: Base-Base interactions energy: -46.206 where: short stacking energy: -46.376 Base-Backbone interact. energy: 0.341 local terms energy: -92.488477 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -6.885 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -494.206373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206373 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.124 local terms energy: -140.781111 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.866 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -492.133307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.133307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133307 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.055 local terms energy: -153.336688 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -44.125 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -486.044177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044177 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.806 local terms energy: -145.428418 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.138 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -413.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521885 (E_RNA) where: Base-Base interactions energy: -282.042 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.118 local terms energy: -131.362207 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -30.920 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -427.225511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.225511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.225511 (E_RNA) where: Base-Base interactions energy: -285.943 where: short stacking energy: -131.530 Base-Backbone interact. energy: 0.251 local terms energy: -141.533329 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.384 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -356.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.426700 (E_RNA) where: Base-Base interactions energy: -234.957 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.335 local terms energy: -121.134959 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -20.105 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -370.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824917 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.676 local terms energy: -122.284610 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -28.689 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -326.891666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.891666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.891666 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.303 local terms energy: -100.159120 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -15.232 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -335.587975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.587975 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -89.881 Base-Backbone interact. energy: 1.486 local terms energy: -102.068590 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -23.030 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -143.739906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.739906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.739906 (E_RNA) where: Base-Base interactions energy: -64.700 where: short stacking energy: -46.786 Base-Backbone interact. energy: -0.232 local terms energy: -78.808128 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -3.929 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) out arg RESULTS//1/28S_RNA_domain_IV_su-0f0fb891_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -502.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.717517 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.087 local terms energy: -153.065404 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -41.902 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -482.830168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830168 (E_RNA) where: Base-Base interactions energy: -335.468 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.840 local terms energy: -146.522511 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.264 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -475.781160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.781160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.781160 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -150.742 Base-Backbone interact. energy: 0.924 local terms energy: -144.341711 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -45.773 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -409.479241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.479241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.479241 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.186 local terms energy: -135.570044 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -33.434 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -404.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.292630 (E_RNA) where: Base-Base interactions energy: -268.537 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.601 local terms energy: -135.154722 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -27.973 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: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -386.357206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357206 (E_RNA) where: Base-Base interactions energy: -256.967 where: short stacking energy: -106.265 Base-Backbone interact. energy: -1.288 local terms energy: -128.102074 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -28.973 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -365.824169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.824169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.824169 (E_RNA) where: Base-Base interactions energy: -249.435 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.366 local terms energy: -116.023285 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.940 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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -333.508089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.508089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.508089 (E_RNA) where: Base-Base interactions energy: -225.430 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.674 local terms energy: -107.404159 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -28.742 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -327.470967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470967 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -83.615 Base-Backbone interact. energy: 2.616 local terms energy: -110.016452 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -13.887 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -119.326251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.326251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.326251 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -32.249 Base-Backbone interact. energy: -0.811 local terms energy: -77.638479 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: 3.914 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) 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: 483 Temperature: 0.900000 Total energy: -495.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928651 (E_RNA) where: Base-Base interactions energy: -344.622 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.430 local terms energy: -150.877208 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -40.727 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -494.470821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.470821 (E_RNA) where: Base-Base interactions energy: -332.014 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.018 local terms energy: -162.438695 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -46.963 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -463.668196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.668196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.668196 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -137.522 Base-Backbone interact. energy: -1.582 local terms energy: -140.508770 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -37.398 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -412.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322343 (E_RNA) where: Base-Base interactions energy: -276.853 where: short stacking energy: -125.797 Base-Backbone interact. energy: -1.083 local terms energy: -134.386328 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -31.085 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -382.324558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.324558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.324558 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -107.821 Base-Backbone interact. energy: 1.745 local terms energy: -125.336050 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.585 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -390.258760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.258760 (E_RNA) where: Base-Base interactions energy: -263.296 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.814 local terms energy: -126.149021 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -27.313 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -387.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555938 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.033 local terms energy: -135.836545 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.729 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -357.600650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.600650 (E_RNA) where: Base-Base interactions energy: -238.478 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.810 local terms energy: -118.312746 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.275 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -330.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.509599 (E_RNA) where: Base-Base interactions energy: -222.775 where: short stacking energy: -92.941 Base-Backbone interact. energy: -1.014 local terms energy: -106.720425 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -19.497 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -141.587652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.587652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.587652 (E_RNA) where: Base-Base interactions energy: -61.375 where: short stacking energy: -52.055 Base-Backbone interact. energy: 2.362 local terms energy: -82.574548 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -7.171 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)